June 2024 – Page 9 – Pu catalyst

progesterone

Structural formula

Business number	0190
Molecular formula	C21H30O2
Molecular weight	314.47
label	progesterone, 4-Pregnene-3,20-dione

Numbering system

CAS number:57-83-0

MDL number:MFCD00003658

EINECS number:200-350-6

RTECS number:TW0175000

BRN number:1915950

PubChem number:24278618

Physical property data

1. Appearance: white crystal or powder . There are two kinds of crystals that transform into each other, αThe type is columnar,βThe type is needle-shaped and has the same physiological activity.

2. Density ( g/mL,25/4℃) : Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC): (αtype)127-131℃, (βtype)121℃

5. Boiling point ( ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not OK

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: NotOK

17. Explosion limit (%,V/V): Not OK

18. Lower explosion limit (%,V/V): Not OK

19. Solubility: soluble in alcohol , acetone and dioxane are slightly soluble in vegetable oil and insoluble in water. Stable in air.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 90.95

2. Molar volume (m³/mol):288.9

3. isotonic specific volume (90.2K):731.9

4. Surface Tension (dyne/cm):41.1

5. Polarizability(10^-24cm³):36.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 589

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

Obtained from the oxidation of pregnenolone. Add dry toluene into a dry reaction pot, add cyclohexanone and pregnenolone, stir to dissolve, steam toluene to dehydrate, quickly add aluminum isopropoxide, and place in 115℃ oxidation reaction2h, cool to80℃, add under stirring5%rare sulfuric acid, let it stand for layering, separate the water layer, wash the toluene layer with water until neutral, then perform steam distillation to evaporate toluene and cyclohexanone. Cool, filter, and stir the filter residue into a slurry with petroleum ether, filter, wash with petroleum ether, and dry to obtain crude progesterone. Dissolve the crude product in ethanol, decolorize with activated carbon, and recrystallize the finished product, yield80%.

Purpose

hormone drugs. It mainly promotes and maintains uterine changes in early pregnancy and is used for habitual miscarriage, irregular menstruation, etc.

2-Ethylbutyraldehyde

Structural formula

Business number	02CY
Molecular formula	C6H12O
Molecular weight	100.16
label	3-formylpentane, a-ethylbutyraldehyde, 3-Formylpentane, 2-Ethylbutanal

Numbering system

CAS number:97-96-1

MDL number:MFCD00006985

EINECS number:202-623-5

RTECS number:ES2625000

BRN number:1209330

PubChem number:24846958

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.81-0.84

3. Relative vapor density (g/mL, air=1): 3.45

4. Melting point (ºC): -89

5. Boiling point (ºC, normal pressure): 117~119 (21.3kpa)

6. Relative density (20℃, 4℃): 0.8150

7. Refractive index _(n²⁰_D): 1.402

8. Flash point (ºC): 21.1

9. Relative density (25℃, 4℃): 0.8106

10. Refractive index at room temperature (n²⁰): 1.4024

11. Refractive index at room temperature (n²⁵): 1.4002

12. Saturated vapor pressure (kPa, 20ºC): 1.83

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): 7.7

18. Lower explosion limit (%, V/V): 1.2

19. Solubility: Insoluble in water, miscible in alcohol and ether.

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 500mgREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 3980mg/kg; rat inhalation LCLo: 8000ppm/4H; rabbit skin contact LD50 :5990μL/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 29.99

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K ): 277.1

4. Surface tension (dyne/cm): 23.9

5. Polarizability (10-24cm3): 11.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3.�Number of � bond receptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecules Polar surface area 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 46.1

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants, strong alkali, strong reducing agents and air.

2. Found in flue-cured tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 10℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, reducing agents, alkalis, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is formed by the condensation of diethylmethanol and anhydrous oxalic acid or sulfuric acid.
2. The new method is obtained by reacting a-Z, alkenyl crotonal with iron filings and acetic acid.

3. Tobacco: FC, 40.

Purpose

Used in organic synthesis, mixed with triethylaluminum and used as a two-component igniter in rocket propulsion systems.

2,3-Butanedione-oxime

Structural formula

Business number	018Z
Molecular formula	C4H7NO2
Molecular weight	101.11
label	BDM, Biacetyl monoxime, Diacetyl monoxime, 2,3-Butanedione oxime, diacetyl oxime, Methyl oxime ethyl ketone, Dimethylethylenedione monooxime, Reagent

Numbering system

CAS number:57-71-6

MDL number:MFCD00002116

EINECS number:200-348-5

RTECS number:EK3150000

BRN number:605582

PubChem number:24277826

Physical property data

1. Properties: White to light yellow crystalline powder.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 74℃ (76℃)

5. Boiling point (ºC, normal pressure): 185-186

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water , easily soluble in ethanol; ether and chloroform.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LC50: 51mg/kg 2. Other multiple dose toxicity: rat abdominal cavity TDLo: 6850mg/kg/23D-I

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 25.36

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K): 224.8

4. Surface tension (dyne/cm): 32.7

5. Polarizability (10^-24cm³): 10.05

CalculateAcademic data

1. Reference value for calculation of hydrophobic parameters (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 49.7

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 106

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond positions Number of stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

with Ni²⁺ Pd²⁺ Co²⁺ ReO₄^{– etc. form a light yellow or orange complex, which is easily extracted by chloroform.}

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

2. The equipment in the production workshop must be sealed and the workshop must be well ventilated.

3. Packed in iron drums lined with plastic bags, placed in a cool and ventilated place to prevent heat and sunlight.

Synthesis method

1. Obtained from the reaction of methyl ethyl ketone and ethyl nitrite. Add methyl ethyl ketone and hydrochloric acid to the reaction pot, and immediately introduce ethyl nitrite gas. Keep the reaction at 40-55°C until the gas is exhausted. The ethanol generated by the reaction is evaporated under reduced pressure, and the distillation is stopped at 90°C to obtain diacetyl monooxime. The yield is 82-87%.

2.Mix methyl ethyl ketone and concentrated hydrochloric acid, heat to 40°C, introduce gaseous ethyl nitrite for reaction, and control the temperature at 40~ 45℃:

After the reaction is completed, heat and steam out the fraction below 90°C (ethanol generated by the reaction), and the residue is crude diacetyl monooxime. Neutralize the crude product with concentrated ammonia until the pH value is 6 to 7, then dilute it with 1/2 of its volume of water, and distill away the ethanol until the distillate cannot burn. ,
Switch to superheated steam distillation, add an appropriate amount of refined salt to the collected diacetyl monooxime distillate, cool to below 0°C to precipitate crystals, filter, spin dry, then recrystallize with water, and dry to obtain the pure product.

Purpose

1. Pharmaceutical intermediates. Analytical reagents.

2.Used for qualitative inspection Ni²⁺ and Ni²⁺, Co2+, Pt⁴⁺ and Pd²⁺ are also used for photometric determination of urea and ureide.

2-Methyl-2-propanethiol

Structural formula

Business number	01JZ
Molecular formula	C4H10S
Molecular weight	90.20
label	tert-butyl mercaptan, tert-butyl mercaptan, tert-butyl mercaptan

Numbering system

CAS number:75-66-1

MDL number:MFCD00004857

EINECS number:200-890-2

RTECS number:TZ7660000

BRN number:505947

PubChem number:24852052

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (℃): -0.5^[2]

3. Boiling point (℃): 62~65^[3]

4. Relative density (water=1): 0.80^[4]

5. Relative vapor density (air=1): 3.1^[5]

6. Saturated vapor pressure (kPa): 19.0 (20℃)^[6]

7. Critical pressure (MPa): 4.06^[7]

8. Octanol/water partition coefficient: 2.14^[8]

9. Flash point (℃): -26 (CC) ^[9]

10. Solubility: slightly soluble in water , miscible in ethanol, ether, soluble in heptane, etc. ^[10]

Toxicological data

1. Acute toxicity^[11]

LD50: 4729mg/kg (rat oral)

LC50 : 22200ppm (rat inhalation, 4h); 16500ppm (mice inhalation, 4h)

2. Irritation ^[12] Rabbit eye 84mg, causing irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 28.44

2. Molar volume (cm³/mol): 108.6

3. Isotonic specific volume (90.2K ): 238.2

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³)：11.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, acids, acid anhydrides, acid chlorides, alkali metals

3. Conditions to avoid contact^[16] Heating

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen sulfide

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkali metals, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the reaction of sulfo-tert-butane and zinc sulfide in alcohol.

Purpose

Used as an organic synthesis intermediate to prepare synthetic rubber. ^[20]

Triethylborane

Structural formula

Business number	02CX
Molecular formula	C6H15B
Molecular weight	97.99
label	Ethylboron, Triethylboron, Triethylborane solution in tetrahydrofuran, Triethylboron, Boron triethyl, Boron ethyl, (C2h5)3b, Borane,triethyl-, Borethyl, triethyl-boran

Numbering system

CAS number:97-94-9

MDL number:MFCD00009022

EINECS number:202-620-9

RTECS number:ED2100000

BRN number:1731462

PubChem number:24855572

Physical property data

1. Properties: colorless, transparent fuming liquid.

2. Density (g/mL, 25℃): 0.865

3. Relative vapor density (g/mL, air=1): 5.0

4. Melting point (ºC): -93

5. Boiling point (ºC, normal pressure): 95

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.380

8. Flash point (ºC): -35.6

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 21.1ºC): Not determined

12. Saturated vapor pressure (kPa, 20ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in ethanol and ether.

Toxicological data

1. Acute toxicity:

Rat oral LD50: 235mg/kg;

Rat inhalation LC50: 700ppm/4H;

Rat Peritoneal cavity LD50: 22700μg/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 33.27

2. Molar volume (cm³/mol): 149.5

3. Isotonic specific volume (90.2K ): 307.7

4. Surface tension (dyne/cm): 17.9

5. Polarizability (10-24cm3): 13.19

Compute chemical data

1. Hydrophobic ginsengReference value for numerical calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms :7

8. Surface charge: 0

9. Complexity: 25.7

10. Number of isotope atoms: 0

11 .Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

It can spontaneously ignite in the air and burn to produce a characteristic green flame. Triethylboron readily undergoes auto-oxidation through free radical reactions in the presence of oxygen.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. Relative humidity remains below 75%. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, food chemicals, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. In a 1-liter three-necked flask equipped with a mercury-sealed stirrer, reflux cooler, dropping funnel and air guide, put 72 grams (3.0 grams atoms) of magnesium chips and 250 ml of anhydrous water. Butyl ether. Under nitrogen protection, slowly add 500 ml of anhydrous butyl ether solution containing 327 g (3.0 mol) of ethane to prepare Grignard reagent. The reaction started very violently, so the flask must be immersed in a cold water bath to cool, and then 400 ml of butyl ether solution containing 61 g (0.9 mol) boron trifluoride was added dropwise within 4 hours. Afterwards, heat at 70°C for 2 hours. (After the reaction is completed, replace the condenser with a ground glass stopper, and the unsealed stirrer with a short fractionator. . Such changes in the apparatus should be carried out quickly with a rapid nitrogen flow to avoid exposure of the mixture to air). Directly distill the reaction mixture and collect the fractions at 94—97°C to obtain 65 grams (74%) of crude triethylboron.
During purification, the crude product can be reacted with slightly passed ammonia to form a complex. After this complex is evaporated under high vacuum, it reacts with a slight excess of dry hydrogen to free triethylboron. Redistilled and collected in cold hydrazine at -40°C.

Purpose

1. Used in organic synthesis, mixed with triethylaluminum and used as a two-component igniter in rocket propulsion systems.

2. Selective aldol condensation reaction. a-alkylation of ketones.

3. The greatest use of triethylboron is as a free radical initiator. It can not only initiate reactions at low temperatures (–78 ^oC), but can also be used for free radical reactions. Brings good stereoselectivity. At the same time, triethylboron can also be used in non-radical reactions, such as promoting the three-component Michael-aldol condensation allylation reaction of palladium-catalyzed methylene compounds, ammonia and inactive allyl alcohol.

As a free radical initiator, triethylboron can be used for the enantioselective synthesis of the natural product butyrolactone (Formula 1)^[1]. The reaction begins with Lewis-induced radical addition, leading to the final product.

Triethylboron combined with oxygen It can also realize the addition reaction of intramolecular alkane radicals to aldehydes and ketones without the participation of tin. For example, ω-iodoaldehyde can effectively undergo intramolecular formation under the induction of 10 times triethylboron. Ring reaction (Formula 2) ^[2], ω-iodoketone can also obtain the ring-forming product in high yield under 20 times of triethylboron induction (Formula 3 ).

Triethylboron can also be used In the hydroindiumation reaction of alkynes and alkenes (Formula 4)^[3]. The alkenyl indium produced by the reaction can undergo a one-step cross-coupling reaction with halogenated aromatic hydrocarbons or other electrophiles.

Triethylboron can also be substituted Metal reagents realize the tandem Michael-aldol reaction and synthesize α-alkyl-β-hydroxyketone derivatives (Formula 5) with high yields^[4].

Reactive submersible ions catalyzed by palladium reagents In the allylation reaction between methyl compounds and inactive allyl alcohol, triethylboron can play a very good role in promoting the C-O bond of allyl alcohol (formula 6)^[5].

Chemical Selection in Free Radical Control In the three-component addition reaction of THF free radicals with aldehydes and imines, triethylboron can selectively obtain the addition product of THF to aldehydes (Formula 7)^[6].

tert-butyl alcohol

Structural formula

Business number	01JY
Molecular formula	C4H10O
Molecular weight	74
label	trimethylmethanol, 2-Methyl-2-propanol, Trimethylcarbinol, 2-Methyl-2-propanol, tert-Butyl alcohol, Aliphatic alcohols, ethers and their derivatives

Numbering system

CAS number:75-65-0

MDL number:MFCD00004464

EINECS number:200-889-7

RTECS number:EO1925000

BRN number:906698

PubChem number:24870757

Physical property data

1. Properties: colorless crystal or liquid with camphor smell. ^[1]

2. Melting point (℃): 25.7^[2]

3. Boiling point (℃): 82.4 ^[3]

4. Relative density (water = 1): 0.784^[4]

5. Relative vapor density (Air=1): 2.55^[5]

6. Saturated vapor pressure (kPa): 4.1 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2630.5^[7]

8. Critical pressure (MPa): 3.97^[8]

9. Octanol/water partition coefficient: 0.35^[9]

10. Flash point (℃): 11 (CC)^[10]

11. Ignition temperature (℃): 470^[11]

12. Explosion upper limit (%) : 8.0^[12]

13. Lower explosion limit (%): 2.4^[13]

14. Solubility: Soluble in water, ethanol and ether. ^[14]

15. Viscosity (mPa·s, 30ºC): 3.35

16. Heat of fusion (KJ/kg): 91.6

17. Specific heat capacity (KJ/(kg·K), 27ºC, constant pressure): 3.04

18. Electrical conductivity (S/m): 2.9×10^-7

19. Volume expansion coefficient (K^-1, 20ºC): 0.00133

20. Refractive index at room temperature (n²⁵): 1.3823³⁰

21. Critical density (g·cm^-3): 0.270

22. Critical Volume (cm³·mol^-1): 275

23. Critical compression factor: 0.259

24. Eccentricity factor :0.616

25. Lennard-Jones parameter (A): 5.9095

26. Lennard-Jones parameter (K): 334.79

27. Solubility parameter (J·cm^-3)^0.5: 21.492

28. van der Waals area (cm²·mol^-1): 7.620×10⁹

29. van der Waals volume (cm³·mol^{– 1}): 52.380

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): 2690.77

31. Gas phase Standard claimed heat (enthalpy) (kJ·mol^-1): -312.42

32. Gas phase standard entropy (J·mol^-1·K ^-1): 326.70

33. Gas phase standard free energy of formation (kJ·mol^-1): -177.6

34. Gas phase standard hot melt (J·mol^-1·K^-1): 113.63

35. Liquid phase standard heat of combustion (enthalpy) (kJ·mol^-1): -2643.95

36. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): – 359.24

37. Liquid phase standard entropy (J·mol^-1·K^-1): 192.88

38. Liquid phase standard formation free energy (kJ·mol^-1):-184.68

39. Liquid phase standard hot melt (J·mol^-1·K^-1): 218.6

40. Crystal phase standard combustion heat (enthalpy) (kJ·mol^-1): -2637.26

41. Crystal phase standard claim heat (enthalpy) (kJ·mol^-1): -365.89

42. Crystal phase standard entropy (J·mol^-1·K^-1) : 170.58

43. Crystal phase standard formation free energy (kJ·mol^-1): 184.68

44. Crystal phase standard hot melt (J· mol^-1·K^-1): 146.1

Toxicological data

1. Acute toxicity^[15]

LD50: 2743mg/kg (rat oral); >2g/kg (rabbit oral Skin)

LC50: >10000ppm (rat inhalation, 4h)

2. Irritation^[16]

Rabbit transdermal: 500μl (24h), mild stimulation.

Rabbit eye: 100μl (24h), severe irritation.

Ecological data

1. Ecotoxicity No data yet

2. Biodegradability^[17]

Aerobic biodegradation (h): 677~4320

Anaerobic biodegradation (h): 2400~12000

3. Non-biodegradability^[18]

Half-life of photooxidant in water (h): 18480~5.70×10⁸

Light in air Oxidation half-life (h): 59~590

4. Other harmful effects ^[19] This substance is harmful to the environment, special attention should be paid to water bodies of pollution.

Molecular structure data

1. Molar refractive index: 22.08

2. Molar volume (cm³/mol): 92.1

3. Isotonic specific volume (90.2K ): 203.1

4. Surface tension (dyne/cm): 23.6

5. Polarizability (10^-24cm³): 8.75

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It has the chemical reaction characteristics of tertiary alcohol. Biprimary alcohol and secondary alcohol are prone to dehydration reaction, and shaking with hydrochloric acid is prone to generate chloride. Non-corrosive to metals.

2. It can form an azeotropic mixture with water, with a water content of 21.76% and an azeotropic point of 79.92°C. Adding potassium carbonate to the aqueous solution can make it stratified. It is flammable, and its vapor and air can form an explosive mixture, which can cause combustion and explosion when exposed to open flames or high heat. It can react with oxidants.

3. Stability^[20] Stable

4. Incompatible substances^[21] Acids, acid anhydrides, strong oxidants

5. Polymerization hazards^[22] No polymerization

Storage method

Storage Precautions^[23] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, acids, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Sulfuric acid hydration method consists of hydrating isobutylene and sulfuric acid: Generally, the mixed C4 fraction after extracting butadiene is used as raw material, and esterified with 60-70% sulfuric acid under the conditions of 0.7MPa and 15℃, 99 % of the isobutylene is absorbed to form tert-butyl sulfate, which is then hydrolyzed to form tert-butyl alcohol. After steam desorption, the water is removed, and the finished product is refined and purified.

2. Ion exchange resin hydration method The C4 fraction and soft water are mixed and hydrated in the presence of cation exchange resin to generate tert-butanol. After layering and concentration, 85% tert-butanol is obtained.

3. Use the mixed C4 fraction after extracting butadiene as raw material, esterify it with 60% to 70% sulfuric acid, and 99% of the isobutylene is absorbed to form tert-butyl sulfate, which is then hydrolyzed to form Tert-butyl alcohol is desorbed by water vapor, separated from the water, and refined and purified to obtain the finished product. Or mix the C4 fraction and soft water and hydrate it in the presence of cation exchange resin to form tert-butanol, which can be separated and concentrated to obtain tert-butanol.

4. Use industrial product tert-butyl alcohol as raw material, first use saturated Wash with sodium bicarbonate solution, then add 10% sodium hydroxide solution to reflux and distill together. The distillate is dehydrated and dried with anhydrous potassium carbonate. Add newly calcined calcium oxide to the clear liquid obtained by filtration, reflux and distill. The distillate is Add tartaric acid and then distill, and collect the 81.5-83.5°C fraction, which is the finished product.

Purpose

1. OftenIt can replace n-butanol as a solvent for coatings and pharmaceuticals. Used as fuel additive for internal combustion engines (to prevent carburetor icing) and antiknock agent. As an intermediate in organic synthesis and an alkylation raw material for the production of tert-butyl compounds, it can produce methyl methacrylate, tert-butylphenol, tert-butylamine, etc., and is used to synthesize drugs and spices. Isobutylene with a purity of 99.0-99.9% can be produced by dehydrating tert-butyl alcohol. It is used as a solvent for industrial detergents, pharmaceutical extractants, pesticides, wax solvents, cellulose esters, solvents for plastics and paints, and is also used in the manufacture of denatured alcohol, spices, fruit essence, isobutylene, etc.

2. Solvents and chromatographic analysis reference substances used to determine molecular weight. In addition, it is often used as a solvent for coatings and pharmaceuticals instead of n-butanol. Used as fuel additive for internal combustion engines (to prevent carburetor icing) and antiknock agent. As an intermediate in organic synthesis and an alkylation raw material for the production of tert-butyl compounds, it can produce methyl methacrylate, tert-butylphenol, tert-butylamine, etc., and is used to synthesize drugs and spices. Dehydration of tert-butyl alcohol can produce isobutylene with a purity of 99.0% to 99.9%.

3. Used in organic synthesis, manufacturing flavors, etc. ^[24]

Ethylene glycol dimethacrylate

Structural formula

Business number	02CW
Molecular formula	C10H14O4
Molecular weight	198.22
label	2-Methyl-2-propenoic acid-1,2-ethylene glycol ester, Ethylene glycol methacrylate, Ethylene glycol di(methacrylate), Ethylene glycol di(methacrylate), Ethylene Glycol HEMA-Methacrylate, Ethylene glycol dimethacrylic acid, 2-methyl-2-acid 1,2-ethylene glycol ester, methacrylic acid ethylene glycol ester, glycol bis (methyl methacrylate) ester, 2 (methyl acrylic acid) glycol ester, Glycol HEMA-methacrylic acid ester, ethylene glycol dimethacrylate, Esters

Numbering system

CAS number:97-90-5

MDL number:MFCD00008590

EINECS number:202-617-2

RTECS number:OZ4400000

BRN number:1776663

PubChem number:24845598

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.054

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 97

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.4522

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 21.1ºC): <0.1

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V) : Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in some organic solvents.

Toxicological data

1. Acute toxicity: Rat oral LD50: 3300mg/kg; Rat peritoneal cavity LD50: 2800mg/kg;Mouse oral LD50: 2 mg/kg; 2. Mutagenicity: mutation experiment in mammalian somatic cells: mouse lymphocytes, 5820 μmol/L;

Ecological data

This substance may be harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 51.06

2. Molar volume (cm³/mol): 190.3

3. Isotonic specific volume (90.2K): 449.8

4. Surface tension (dyne/cm): 31.1

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 20.24

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 52.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 237

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid light. Avoid contact with strong oxidants, strong alkalis, and strong acids. Slightly soluble in water.

Flammable and easy to polymerize

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. It should not be stored for a long time to avoid deterioration. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Direct esterification of ethylene glycol and methacrylic acid under the catalysis of sulfuric acid, and the crude product obtained is a finished product after distillation under reduced pressure. Process flow: In a four-neck bottle equipped with an electric stirrer, thermometer, air duct, water separator and reflux condenser, add 0.345 mol of methacrylic acid and 0.15 mol of ethylene glycol, 3 g of catalyst p-toluenesulfonic acid, 0.08 g hydroquinone and an appropriate amount of solvent, and continue to add solvent to control the reaction temperature below 85°C. The amount of air introduced is 2 ml/min, and the mixture is continuously stirred and refluxed for 7 hours. After cooling, add 10 ml of water, stir for 10 minutes, transfer the material to a separatory funnel, separate the aqueous layer, wash the organic layer with 10% NaOH solution and then wash until neutral, separate the aqueous layer. The low-boiling solvent was evaporated under reduced pressure under the inhibition of p-methoxyphenol and weighed. The calculated yield was about 93.3%.

Purpose

Used in organic synthesis.

Used as a cross-linking agent for synthetic resins, resin processing and manufacturing of adhesives, coatings, etc. It can also be used as rubber resin modifier, anaerobic adhesive, plastic paste, etc.

Sulfadimethine

Structural formula

Business number	018Y
Molecular formula	C12H14N4O2S
Molecular weight	278.33
label	Sulfadimidine solution, Sulfamethazine solution, antibacterial growth promoter

Numbering system

CAS number:57-68-1

MDL number:MFCD00006066

EINECS number:200-346-4

RTECS number:None

BRN number:None

PubChem number:24844985

Physical property data

1. Properties: white or yellowish crystal or powder. Odorless, slightly bitter in taste, and gradually darkens in color when exposed to light.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 176

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Almost insoluble in water (Solubility: 29℃, 150mg/100ml; 37℃, 192mg/100ml), this product is soluble in hot ethanol, insoluble in ether, and soluble in dilute acid or dilute alkali solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 72.39

2. Molar volume (cm³/mol): 199.8

3. Isotonic specific volume (90.2K): 580.9

4. Surface tension (dyne/cm): 71.4

5. Polarizability (10^-24cm³): 28.69

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 5

6. Topological molecule polar surface area 106

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 377

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

1. Obtained from the cyclization of sulfamidine and acetylacetone.
2.Using sulfamidine as raw material, it is obtained by cyclization with acetylacetone.

Purpose

1. Used to prevent and treat infections such as Staphylococcus aureus and lytic Streptococcus. It has an inhibitory effect on bacteria such as hemolytic Streptococcus and Pleurococcus. It is mainly used to treat avian cholera, avian typhoid, chicken coccidiosis, etc.

2.Used as an antibacterial agent to prevent and treat infections caused by staphylococci and hemolytic streptococci, and suitable for the treatment of hemolytic streptococci, meningococci, and pneumonia Cocci and other infections. Mainly used to treat avian cholera, avian typhoid, chicken coccidiosis, etc.

tert-butylamine

Structural formula

Business number	01JX
Molecular formula	C4H11N
Molecular weight	73
label	2-Aminoisobutane, Trimethylaminomethane, 2-amino-2-methylpropane, 2-Amino-2-Methylpropane, Trimethylaminomethane, 2-Aminisobutane

Numbering system

CAS number:75-64-9

MDL number:MFCD00008050

EINECS number:200-888-1

RTECS number:EO3330000

BRN number:605267

PubChem number:24864378

Physical property data

1. Properties: colorless transparent liquid with ammonia smell. ^[1]

2. Melting point (℃): -66.9^[2]

3. Boiling point (℃): 44~46^[3]

4. Relative density (water = 1): 0.696^[4]

5. Relative vapor density (air=1): 2.5^[5]

6. Saturated vapor pressure (kPa): 39.3 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2995.5 (liquid); -3025.2 (gas) ^[7]

8. Critical temperature (℃): 210.8^[8]

9. Critical pressure (MPa): 3.84^[9]

10. Octanol/water partition coefficient: 0.4^[10]

11. Flash point (℃): -8.8^[11]

12. Ignition temperature (℃): 380^[12]

13. Explosion upper limit (%): 8.9^[13]

14. Lower explosion limit (%): 1.7^[14]

15. Solubility: soluble in water, soluble in absolute ethanol, benzene, chloroform, Most organic solvents such as ether. ^[15]

Toxicological data

1. Acute toxicity: human oral TCLO: 40 mg/m3/8H-I; rat LD50: 44mg/kg; rat inhalation LC50: 3800 mg/m3/4H; rat LD50: 450mg/kg; Mouse LD50: 378mg/kg; rabbit skin LD50: 2mg/kg; rabbit LD50: 375mg/kg;

2. Other multiple dose toxicity data: rat inhalation LC50: 2010mg/m3/6H/13W -I

3. Acute toxicity ^[16]

LD50: 44mg/kg (rat oral)

LC50: 3800mg/m³ (rat inhalation, 4h)

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[17] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 40h (theoretical).

4. Other harmful effects^[18] This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. .

Molecular structure data

1. Molar refractive index: 24.08

2. Molar volume (cm³/mol): 98.2

3. Isotonic specific volume (90.2K ): 215.4

4. Surface tension (dyne/cm): 23.0

5. Polarizability (10^-24cm³): 9.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Chemical properties are similar to other primary amines. However, due to the steric effect of the tertiary carbon atom, the reaction is selective. For example, it reacts with ethylene oxide to form tert-butylaminoethanol, and then oxidizes it with potassium permanganate to obtain nitro-tert-butane. And the derivatives of tert-butylamine are more stable than the derivatives of butylamine and sec-butylamine. For example, it reacts with aldehydes to obtain stable Schiff base, and reacts with cyanogen chloride to obtain stable and distillable sec-butylaminocyanide.

2. Stability^[19] Stable

3. Incompatible substances^[20] Strong oxidants, strong acids, acids

4. Conditions to avoid contact^[21] Heat

5. Polymerization hazard^[22] No polymerization

6. Decomposition products^[23] Ammonia

Storage method

Storage Precautions^[24] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Use tert-butyl alcohol and urea as raw materials to condense and hydrolyze in sulfuric acid to obtain tert-butyl urea, then neutralize with 40% sodium hydroxide, wash with water, filter dry, add liquid soda and ethylene glycol to mix After heating, collect the distillate at 40-60°C, then dry it with a reinforced alkali, fractionate under normal pressure, and cut the 44-47°C fraction to obtain the finished product of tert-butylamine. Raw material consumption quota: tert-butyl alcohol (98%) 2400kg/t, urea 2400kg/t, concentrated sulfuric acid (98%) 460kg/t. 2. Preparation of tert-butylamine by isobutylene-hydrocyanic acid method. First, isobutylene reacts with hydrocyanic acid to generate tert-butylamine sulfate, and then neutralizes with ammonia to obtain tert-butylamine, and at the same time, ammonium bisulfate is produced as a by-product. 3. According to relevant data reports, in addition to the above-mentioned preparation of tert-butylamine In addition to the law, there are several methods as follows: reduction method with bromine and potassium hydroxide using trimethylacetamide as raw material; co-heating method with tert-butyl chloride, ethanol and ammonia, etc.

2. Tert-butylamine is obtained by condensation and hydrolysis of tert-butyl alcohol.
(1) Condensation
The condensation of tert-butyl alcohol and urea gives tert-butyl urea.

Add sulfuric acid to a dry reaction pot, stir and cool, and Slowly add urea at 15-25°C, maintain 20-25°C, then add tert-butyl alcohol, complete the addition, stir for 0.5h, and leave overnight. Put the reactants into ice water, add 20% sodium hydroxide solution to neutralize to pH=3~4, cool to 15~17°C, filter, wash with ice water, add water to the filter cake and boil to dissolve, filter while hot, cool the filtrate to Crystals precipitate at 0-5°C, filter and dry to obtain tert-butylurea.
(2) Hydrolysis

Sodium hydroxide solution, tert-butylurea, and ethylene glycol were added to the reaction pot, and heated to reflux for 4 hours. The reactant is distilled, and the 40-90°C fraction is collected to obtain crude tert-butylamine. Add a small amount of solid sodium hydroxide and dry overnight, perform crude distillation, and collect the 43-52°C fraction to obtain refined tert-butylamine.
The American Rohm-Haas Company uses isobutylene as raw material, reacts with hydrocyanic acid and neutralizes it with ammonia to obtain a product.

Purpose

1. Organic synthetic raw materials, used to synthesize medicines, rubber vulcanization accelerators, insecticides, fungicides and dye colorants, and can also be used as solvents. It can be used to produce rifampin, N-tert-butyl-2-benzothiazole sulfenamide, terbutylaminoethanol methacrylate, etc. N-tert-butyl-2-benzothiazole sulfenamide (accelerator NS) has a large production and consumption volume in the United States, accounting for 40% of the total volume of thiazole vulcanization chemicals (including vulcanizing agents and vulcanizing accelerators) %, accelerator NS is prepared by oxidative condensation of accelerator M or DM and tert-butylamine. Since the domestic production of tert-butylamine has not reached a large scale, the industrial production of the secondary additive NS has been affected.

2. Used as rubber accelerator, chemical reagent, and used to synthesize drugs, dyes, pesticides, etc. ^[25]

Sulfaguanidine

Structural formula

Business number	018X
Molecular formula	C7H10N4O2S
Molecular weight	214.24
label	Para-aminobenzenesulfonylguanidine, 4-Amino-N-(aminoiminomethyl)benzenesulfonamide, 4-Amino-N-guanylbenzenesulfonamide

Numbering system

CAS number:57-67-0

MDL number:MFCD00038136

EINECS number:200-345-9

RTECS number:WO8575000

BRN number:2695326

PubChem ID:None

Physical property data

1. Characteristics: white needle-like crystals sex powder.

2. Density ( g/mL,25/4℃) : Undetermined

3. Relative vapor density ( g/mL,Air =1): Undetermined

4. Melting point ( ºC): 190~193

5. Boiling point ( ºC,Normal pressure): Undetermined

6. Boiling point ( ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not OK

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/V): Not OK

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Odorless or Virtually odorless. Tasteless. Gradient color when exposed to light. Easily soluble in dilute mineral acid, slightly soluble in ethanol and acetone,25 ℃,1gProduct dissolves in approx.1000mlcold water,10mlBoiling water. Insoluble in sodium hydroxide solution at room temperature.

Toxicological data

1, acute toxicity: mice oral LD: >20mg/kg; mouse intravenous LDLo: 500mg/kg
2, reproductive toxicity: female rats Oral TDLo: 22500ug/kg, 1-15 days after conception; male Rat oral TDLo: 5880mg/kg, 6 weeks before mating

Ecological data

None

Molecular structure data

5. Molecular property data:

1. �� Er refractive index: 50.80

2. Molar volume (m³/mol）：132.1

3. isotonic specific volume (90.2K):392.1

4. Surface Tension (dyne/cm):77.6

5. Polarizability(10^-24cm³):20.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.7

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 133

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 307

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

Sulfonamide and guanidine nitrate are condensed.

Purpose

Biochemical research. Medicine (antibacterials).