PU Technology – Page 18

Furfuryl alcohol

Structural formula

Business number	02D1
Molecular formula	C5H6O2
Molecular weight	98.10
label	α-furanmethanol, 2-furanmethanol, Glutol, 2-Hydroxymethylfuran, Oxocene methanol, α-Furan methanol, 2-Furfurylalcohol, Gluten alcohol, 2-Hydroxymethyl-furan, Fruylcarbinol, heterocyclic compounds, synthetic raw materials

Numbering system

CAS number:98-00-0

MDL number:MFCD00003252

EINECS number:202-626-1

RTECS number:LU9100000

BRN number:106291

PubChem number:24851190

Physical property data

1. Properties: colorless or light yellow liquid, which turns brown or dark red when exposed to sunlight and air, and has a special bitter and spicy smell.

2. Boiling point (ºC, 101.3kPa): 170.0

3. Melting point (ºC, freezing point, quasi-stable state): -14.6

4. Melting point (ºC, freezing point, stable state): -14.63

5. Relative density (g/mL, 20/4ºC): 1.1285

6. Relative density (g/mL, 30 /4ºC): 1.12384

7. Relative vapor density (g/mL, air=1): 3.4

8. Refractive index (20ºC): 1.4868

9. Refractive index (30ºC): 1.4801

10. Viscosity (mPa·s, 25ºC): 4.62

11. Flash point (ºC, closed): 65

12. Flash point (ºC): 391

13. Heat of evaporation (KJ/mol, 25ºC): 50

14. Heat of evaporation (KJ/mol, b.p.) :53.6

15. Heat of fusion (KJ/mol): 13.138

16. Heat of formation (KJ/mol): 276.54

17. Heat of combustion ( KJ/mol, standard conditions): 2550.43

18. Specific heat capacity (KJ/(kg·K), 26.8ºC, constant pressure): 2.09

19. Vapor pressure (kPa, 25ºC): 0.08

20. Lower explosion limit (%, V/V): 1.8

21. Upper explosion limit (%, V/V): 16.3

22. Solubility: Easily soluble in water, ethanol, ether, acetone, ethyl acetate and other organic solvents, but insoluble in non-polar organic solvents such as paraffin. Can dissolve grease, natural resin, cellulose acetate, ethyl cellulose, nitrocellulose, polyvinyl acetate, polymethylmethacrylate, etc.

23.Solubility parameter (J·cm^-3)^0.5: 25.089

24. van der Waals area (cm² ·mol^-1): 6.650×10⁹

25. van der Waals volume (cm³·mol^-1): 51.190

26. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -2613.2

27. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -211.8

28. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -2548.8

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -276.2

30. Liquid phase standard entropy (J·mol^-1·K^-1): 215.47

31. Liquid phase standard free energy of formation (kJ·mol^-1): -178.2

32. Liquid phase standard hot melt (J·mol^-1·K^{– 1}): 202.8

Toxicological data

1. Acute toxicity: Oral – rat LD50: 275 mg/kg; Oral – mouse LC50: 160 mg/ Kilogram 2. Toxicity Classification: Highly toxic
3. Irritation data: Eyes – Rabbit 100 mg/24 hours Moderate 4. Furfuryl alcohol is a moderately toxic substance and is highly irritating to the eyes. Small doses can stimulate the breathing of humans and rabbits, while larger doses can inhibit breathing and lower body temperature, causing nausea, dizziness, salivation, diarrhea and diuresis. The maximum allowable concentration in the workplace is 200 mg/m3.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.00

2. Molar volume (cm³/mol): 86.0

3. Isotonic specific volume (90.2K): 214.7

4. Surface tension (dyne/cm): 38.8

5. Dielectric constant:

6. Dipole moment (10^-24 cm³):

7. Polarizability: 9.91

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 33.4

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 54

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. Avoid contact with air. Avoid contact with acid chloride, oxygen, and acids. 2. Colorless and easy-flowing liquid, it will turn brown or dark red when exposed to sunlight or air. Has a bitter taste. Miscible with water, but unstable in water, easily soluble in ethanol, ether, benzene and chloroform, but insoluble in petroleum hydrocarbons. Insoluble in alkanes. It easily polymerizes and explodes violently when exposed to acid. It is flammable. Steam and air can form an explosive mixture, with an explosion limit of 1.8%-16.3% (volume fraction). It is stable to alkali. When adding alkaline substances such as tripropylamine, it can prevent the tendency of auto-oxidation. Moderately toxic. Furfuryl alcohol undergoes auto-oxidation under the action of oxygen in the air and turns brown, and the moisture content and acidity also increase. Adding alkaline substances such as tripropylamine can prevent the auto-oxidation of furfuryl alcohol. Furfuryl alcohol reacts with strong inorganic acids or strong organic acids to cause explosion. Avoid being close to strong acids during storage. The flammability of furfuryl alcohol is similar to that of kerosene. It should be kept away from water sources. In case of fire, use carbon dioxide or powder fire extinguishing agent to extinguish the fire.

3. Chemical properties: Furfuryl alcohol can reduce the ammonia solution of silver nitrate when heated. It is stable to alkali, but prone to resinization under the action of acid or oxygen in the air. It is particularly sensitive to strong acids and often catches fire when reacting violently. Blue color appears when heated with a mixture of diphenylamine, acetic acid, and concentrated sulfuric acid (diphenylamine reaction).

4. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

Storage method

It should be sealed away from light and stored in a cool place. Avoid close contact with strong acids during storage. It should be kept away from water sources and can be stored in iron, mild steel or aluminum containers.

Synthesis method

1. Refining method: dry with anhydrous sodium sulfate or anhydrous potassium carbonate and then fractionate. Fractionation is best carried out under a stream of nitrogen. You can also perform vacuum distillation first to remove tar-like substances, then shake it with sodium bisulfite aqueous solution, dry it with anhydrous sodium sulfate, and then fractionate it under reduced pressure in the presence of sodium carbonate.

2. The industrial production method of furfuryl alcohol is produced by hydrogenation of furfural:

Hydrogenate into liquid There are two types of phase hydrogenation and gas phase hydrogenation. Liquid phase hydrogenation method: Furfural and hydrogen exist in a Cu-Cr-Ca catalyst in a ratio of 1:42 (molar ratio)The reaction is carried out at 190~210℃, 5-8MPa (or above 10MPa, 170℃, using Cu-Cr catalyst). After the reaction is completed, settle and remove the solid catalyst. The resulting liquid is crude furfuryl alcohol. Gas-phase hydrogenation method: In a tubular reactor, furfural and hydrogen are reacted at 1:42 (molar ratio) in the presence of a Ni-Cu or Cr-Cu catalyst at 80 to 170°C and 0.1 to 0.39MPa. have to. The obtained crude furfuryl alcohol is rectified under reduced pressure at 80-87kPa to remove tar-like substances, then washed with sodium bisulfite, dried and dehydrated, and then sodium carbonate is added to reduce the pressure. Distill to obtain pure furanmethanol.

3.The disproportionation method uses furfural as raw material to cause a disproportionation reaction of furfural in the presence of caustic soda. The advantage is that the equipment is simple and no reducing agent is required. The disadvantage is that the utilization rate of raw materials is low.

4. Tobacco: BU, 56; OR, 18; FC, 9; FC, BU, OR, 18; FC, 18; FC, 40.

Purpose

1. In addition to being used as a raw material for furan resin, furfuryl alcohol can also be used as a dye, solvent, dispersant, and wetting agent for varnish, phenolic resin, and furan resin. The plasticizer made from it has better cold resistance than the esters of butanol and octanol. 2.Used for synthetic resin. Used as solvent and preservative for dyes and resins. 3.is an important chemical and light industrial raw material, used to synthesize furfural resins with various properties, adhesives in the machine-made casting industry, furan resins or Adhesives, urea-formaldehyde resin, phenolic resin, furfuryl alcohol-urea-formaldehyde resin, synthetic rubber, pesticides, cold-resistant plasticizers, etc. It is also used as a solvent, diluent, modifier, dispersant or wetting agent for coatings, dyes, furan resins, furfural resins, etc. It is also used as a rocket fuel additive and paint stripper. 3. Used in organic synthesis, synthetic fibers, rubber, pesticides, etc.

Tetramethylsilane

Structural formula

Business number	01K1
Molecular formula	C4H12Si
Molecular weight	88.22
label	Tetramethylsilane, Tetramethylsilane, tetramethyl silicon, Silicon Tetramethyl, Tetramethylsilicane, Si(CH3)4, inorganic solvents, NMR reagents

Numbering system

CAS number:75-76-3

MDL number:MFCD00008274

EINECS number:200-899-1

RTECS number:None

BRN number:1696908

PubChem number:24889006

Physical property data

1. Properties: colorless hygroscopic liquid, easily volatile. ^[1]

2. Melting point (℃): -99^[2]

3. Boiling point (℃): 26~27^[3]

4. Relative density (water=1): 0.65 (20℃)^[4]

5. Saturated vapor pressure (kPa): 80.3 (20℃)^[5]

6. Critical pressure (MPa): 2.81^[6]

7. Octanol/water partition coefficient: 3.24^[7]

8. Flash point (℃): -27.22^{[ 8]}

9. Ignition temperature (℃): 450^[9]

10. Explosion upper limit (%): 37.9^[10]

11. Lower explosion limit (%): 1^[11]

12. Solubility: insoluble in water and cold concentrated sulfuric acid, soluble in most organic solvents such as ether. ^[12]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

3. Subacute and chronic toxicity ^[13] Rats (4 males) inhaled vapor 3.6g/m³, 6 hours, 15 times, resulting in lethargy and organ congestion.

Ecological data

Not harmful to water.

Molecular structure data

1. Molar refractive index: 29.29

2. Molar volume (cm³/mol): 130.2

3. Isotonic specific volume (90.2K ): 250.4

4. Surface tension (dyne/cm): 13.6

5. Polarizability (10-24cm³): 11.61 p>

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 19.1

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. Chemically stable, not concentratedDecomposed by sulfuric acid or strong alkali. Under ultraviolet irradiation, it can be chlorinated into chloromethyltrimethylsilane. Tetramethylsilane has high thermal stability and only begins to decompose at 660 to 720°C.

2. Stability^[14] Stable

3. Incompatible substances^[15] Strong oxidants, strong acids, strong bases

4. Avoid humid conditions ^[16] Humid air

5. Hazards of aggregation^[17] No aggregation

Storage method

Storage Precautions^[18] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29℃. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, acids, and alkalis, 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

It can be prepared by reacting tetrachlorosilane or ethyl orthosilicate with methylmagnesium iodide. It can also be prepared by reacting methyl chloride and silicon powder in the presence of copper catalyst. It is produced by reacting at high temperature and then carefully fractionating it. Since silicon has low electronegativity and has little effect on the hydrogen atoms on the four methyl groups, it can give a strong signal and a sharp absorption peak in the nuclear magnetic resonance spectrum, while the protons in other general organic compounds The absorption peaks all appear to its left. Therefore, TMS is usually used as the internal standard for chemical shifts in NMR spectra, and its chemical shift is set to zero.

Purpose

1. Used as reagents, aviation fuel, solvents, and nuclear magnetic resonance reagents.

2. Used as reagents and aviation fuel. ^[19]

Tetrahydrofurfuryl alcohol

Structural formula

Business number	02D0
Molecular formula	C5H10O2
Molecular weight	102.13
label	Tetrahydrofuranmethanol, Tetrahydro-2-furanmethanol, Tetrahydro-2-furanylmethanol, Tetrahydro-2-furanmethanol, Gelatin solution stabilizer, Wetting agent for printing and dyeing industry, Dispersant, Decolorizing and deodorizing agents for certain drugs, synthetic raw materials, Intermediates

Numbering system

CAS number:97-99-4

MDL number:MFCD00005372

EINECS number:202-625-6

RTECS number:LU2450000

BRN number:102723

PubChem number:24888894

Physical property data

1. Properties: Colorless and transparent liquid with a slightly pleasant odor, which gradually becomes darker when exposed to air and is hygroscopic.

2. Boiling point (ºC, 101.3kPa): 178

3. Melting point (ºC): -80

4. Relative density (g/mL, 25/4ºC): 1.0524

5. Relative density (g/mL, 31ºC): 1.0402

6. Relative vapor density (g/mL, air=1): 3.5

7. Refractive index (20ºC): 1.4520

8. Refractive index (25ºC): 1.4499

9. Viscosity (mPa·s, 20ºC): 6.24

10. Flash point (ºC, open): 83

11. Fire point (ºC): 282

12. Heat of vaporization (KJ/mol, 25ºC ): 51.58

13. Heat of evaporation (KJ/mol, b.p.): 45.22

14. Heat of combustion (KJ/mol): 2970.5

15. Specific heat capacity (KJ/(kg·K), 20~27ºC, constant pressure): 1.78

16. Vapor pressure (kPa, 25ºC): 0.107

17. Lower explosion limit (% ,V/V): 1.5

18. Explosion upper limit (%,V/V): 9.7

19. Volume expansion coefficient (K^-1 ,20~37.8ºC): 0.00052

20. Solubility: Miscible with water, alcohol, ether, acetone, chloroform, benzene and other solvents. Can dissolve rosin, grease, shellac, coumarone resin, cellulose acetate, ethyl cellulose, benzyl cellulose, nitrocellulose, alkyd resin, furfuryl alcohol polymer, polyvinyl acetate, polystyrene, chlorine Chemical rubber, etc.

21. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3027.5

22. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -369.2

23. Liquid phase�� Quasi combustion heat (enthalpy) (kJ·mol^-1): -2961.0

24. Liquid phase standard claims heat (enthalpy) (kJ·mol^{– 1}): -435.7

25. Liquid phase standard entropy (J·mol^-1·K^-1): 219.2

26. Liquid phase standard hot melt (J·mol^-1·K^-1): 190

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit eye contact, 20mg/24HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rat oral LD50: 1600mg/kg; rat peritoneal cavity LD50: 400mg/kg ; The mouse passed the mouth LD50: 2300mg/kg; the rabbit intravenous injection LD50: 725mg/kg; the guinea pig LD50: 800mg/kg; the skin contact LD50: 5mg/kg of the fish; Causes moderate skin irritation, contact with skin should be avoided. When rats inhaled 2.74g/m3 for 6 hours, they developed ataxia and failure; when exposed to 52.9g/m3 for 6 hours, some animals died.

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: 26.28

2. Molar volume (cm³/mol): 98.3

3. Isotonic specific volume (90.2K ): 245.8

4. Surface tension (dyne/cm): 39.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 54

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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. Avoid contact with strong oxidants, strong reducing agents, strong acids, acid anhydrides, and acid chlorides.

2. Chemical properties: It has the chemical properties of primary alcohols. Dehydration produces 2,3-dihydropyran.

3. Exist in flue-cured tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, acids, acid anhydrides and acid chlorides, and avoid mixed storage. 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

1. Prepared by hydrogenation of furfural. When a nickel-chromium-copper catalyst is used, the reaction temperature is 170-180°C and the pressure is 7.5-10.5MPa. It is obtained by continuous pressurized hydrogenation of furfural in the presence of Ni catalyst at 170~180℃ and 7.355~7.845MPa.

Refining method: fractional distillation and refining.

2. Tobacco: FC, 9, 18.

Purpose

Used as solvent for grease, wax, resin, dye, cellulose acetate, cellulose nitrate, ethyl cellulose, etc. It is also used as a stabilizer for gelatin solutions, a wetting agent and dispersant in the printing and dyeing industry, and a decolorizing and deodorizing agent for certain pharmaceuticals. In addition, tetrahydrofurfuryl alcohol is also used to prepare dihydrofuran, lysine, polyamide plastics, plasticizers, etc.

Ergosterol

Structural formula

Business number	0192
Molecular formula	C28H44O
Molecular weight	396.65
label	(3β)-Ergot-5,7,22-trienol-3-ol, Ergosterol, 3β-Hydroxy-5,7,22-ergostatriene, 5,7,22-Ergostatrien-3β-ol, Provitamin D2, Ergosterin, (3β,22E)-Ergosta-5,7,22-trien-3-ol, alcohol solvent

Numbering system

CAS number:57-87-4

MDL number:MFCD00003623

EINECS number:200-352-7

RTECS number:None

BRN number:2338604

PubChem number:24894628

Physical property data

1. Character: white flake or needle crystal. It is easily oxidized to yellow when exposed to sunlight and air.

2. Density (g/mL, 25/4℃): 1.04

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

4. Melting point (ºC): 170

5. Boiling point (ºC, normal pressure): 250 (1.33pa)

6. Boiling point (ºC, 1.33Pa): 250

7. Refractive index: Undetermined

8. Flash point (ºC): 216.3

9. Specific rotation (º): [α] D20 -135° (C=1.2, in chloroform)

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

19. Solubility: 1g of product is soluble in 660ml cold ethanol, 45ml boiling ethanol, 70ml cold ether, 39ml boiling ether, 31ml chloroform, and is almost insoluble in water. Can be precipitated by digitonin.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 124.19

2. Molar volume (cm³/mol): 394.0

3. Isotonic specific volume (90.2K ): 984.4

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10^-24cm³): 49.23

CalculateChemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 7.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 712

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 8

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in tobacco leaves and smoke.

2. It is the most important phytosterol. When exposed to ultraviolet rays, one of the four carbon rings of the molecule breaks and becomes vitamin D2, which is the raw material for producing vitamin D2.

3. Found in yeast and some plants.

Storage method

This product should be sealed and stored in a cool, dark place at a storage temperature of 4ºC

Synthesis method

1. Extracted from yeast that synthesizes this product from glucose.

2. Tobacco: 1.

Purpose

For biochemical research. It has the effect of vitamin D₂.

Chloroacetaldehyde dimethyl acetal

Structural formula

Business number	02CZ
Molecular formula	C4H9ClO2
Molecular weight	124.57
label	Chloroacetaldehyde dimethylacetal, 2-Chloroacetal dimethyl acetal, dimethyl chloride acetal, ClCH2CH(OCH3)2, Methyl chloroacetal, Cadma, Chlorodimethyl acetal, Chloroacetaldehyde dimethyl acetal, Dimethyl chloroacetal, 1-Chloro-2,2-dimethoxyethane, 1,1-Dimethoxy-2-chloroethane, 2-Chloro-1,1-dimethoxyethane

Numbering system

CAS number:97-97-2

MDL number:MFCD00000948

EINECS number:202-624-0

RTECS number:None

BRN number:1733700

PubChem number:24846856

Physical property data

1. Properties: colorless liquid

2. Relative density: 1.094

3. Relative vapor density (g/mL, air=1): 4.3

4. Melting point (ºC): -73

5. Boiling point (ºC, normal pressure): 128~130

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.4150

8. Flash point (ºC): 28

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 232.2

11. Vapor pressure (mmHg, 21.1ºC): Undetermined

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: Miscible with a variety of organic solvents.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 28.87

2. Molar volume (cm³/mol): 119.0

3. Isotonic specific volume (90.2K ): 266.4

4. Surface tension (dyne/cm): 25.0

5. Polarizability (10-24cm3): 11.44

Calculate chemical numbersAccording to

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 36.7

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

Avoid contact with air and light. Avoid contact with strong oxidants and acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants and acids, 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

It is obtained by condensation and chlorination of acetaldehyde. Add acetaldehyde to methanol, pass chlorine at 38-40°C, and react at 40-43°C for 3 hours after passing chlorine. Lower the temperature to 25-30°C, neutralize it with lime to pH 7, let it stand and separate into layers. The upper layer is chloroacetaldehyde dimethyl acetal.

Purpose

Pharmaceutical intermediates. Used in the synthesis of sulfonamide-5-methoxypyrimidine.

Testosterone Propionate

Structural formula

Business number	0191
Molecular formula	C22H32O3
Molecular weight	344.49
label	17β-Hydroxy-4-androsten-3-one 17-propionate, 17β-Propionyloxy-4-androsten-3-one, 4-Androsten-17β-ol-3-one 17-propionate

Numbering system

CAS number:57-85-2

MDL number:MFCD00003653

EINECS number:200-351-1

RTECS number:XA3115000

BRN number:3221760

PubChem number:24899994

Physical property data

1. Character: White crystal.

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

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

4. Melting point ( ºC): 118~122

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): [α]D25 +83° +90°（C=0.1 , in dioxane)

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

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

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

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

19. Solubility: Easily soluble in Ethanol, ether, pyridine and other organic solvents are soluble in vegetable oil and insoluble in water.

Toxicological data

Potentially carcinogenic

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 97.32

2. Molar volume (m³/mol）：311.2

3. Isotonic specific volume (90.2K ): 792.3

4. Surface Tension (dyne/cm):42.0

5. Polarizability（10^-24cm³): 38.58

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 5

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 621

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.

Synthesis method

Testosterone is prepared by acylation with propionyl chloride in the presence of pyridine.

Purpose

It is a synthetic male hormone used for menorrhagia, functional uterine bleeding, aplastic anemia, osteoporosis in the elderly, etc. For premenopausal or menopausal use5Advanced cancer within 10 years. It can still be used for fibroids, ovarian cancer, kidney cancer, multiple myeloma, etc.
Biochemical Research

methanesulfonic acid

Structural formula

Business number	01K0
Molecular formula	CH4O3S
Molecular weight	96.11
label	Methanesulfonic acid, Methanesulfonic acid, Mesic Acid, Sulfomethane, Aliphatic sulfur compounds

Numbering system

CAS number:75-75-2

MDL number:MFCD00007518

EINECS number:200-898-6

RTECS number:PB1140000

BRN number:1446024

PubChem number:24873902

Physical property data

1. Properties: colorless or slightly brown oily liquid, solid at low temperatures.

2. Density (g/mL, 25/4℃): 1.4812 (18℃)

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

4. Melting point (ºC): 20℃

5. Boiling point (ºC, normal pressure): 63.7～64.2℃

6. Boiling point (ºC, normal pressure) 5.2kPa): 167℃ (13.33kPa), 122℃ (0.133kPa)

7. Refractive index: 1.4317 (16℃)

8. Flash point (ºC): No Determine

9. Specific rotation (º): Uncertain

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

11. Vapor Pressure (kPa, 25ºC): Uncertain

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient The logarithmic value of p>

19. Solubility: Soluble in water, alcohol and ether, insoluble in alkanes, benzene, toluene, etc., does not decompose in boiling water and hot alkali, and has a strong corrosive effect on metal iron, copper and lead.

Toxicological data

1. Acute toxicity

Rat caliber LD50: 200mg/kg

Rat inhalation LC50: >330ppm/6H

Pig skin LD50: > 2mg/kg

Bird caliber LD50: 1mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 17.01

2. Molar volume (cm³/mol): 63.5

3. Isotonic specific volume (90.2K ): 171.8

4. Surface tension (dyne/cm): 53.3

5. Polarizability (10^-24cm³): 6.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 62.8

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 92.6

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

This product has a strong irritating effect on the skin and mucous membranes, but is less toxic than methane sulfonic acid.
　

Storage method

This product should be sealed and stored in a cool, dry place away from light. This product is packed in 250kg plastic drum or steel-plastic drum. Storein a cool, ventilated warehouse. Keep away from fire and heat sources. Store and transport in isolation from oxidants and alkalis.

Synthesis method

It is obtained by oxidation of methyl thiocyanate with nitric acid. Carefully heat the nitric acid and negative water to 80-88°C, add methyl thiocyanate in portions, and the temperature will automatically rise to about 105°C. After the reaction eases, heat to 120°C and react for 5 hours to obtain a crude product. Dilute the crude product with exchange water, add 25% barium hydroxide solution to adjust the pH to 8-9, and filter. The filtrate is shrunk until crystals precipitate, and the crystals are washed with methanol to remove nitrate radicals to obtain barium methane sulfonate. Then add the base to exchange water and boil, add sulfuric acid while it is hot to decompose, filter, and concentrate the filtrate under reduced pressure until no water comes out, and the finished product is obtained. Another preparation method is obtained by chlorination, oxidation and hydrolysis of methylisothiourea sulfate. Add methylisothiourea sulfate to water and introduce chlorine gas at 20-25°C until the color of the solution turns yellow, an oil layer appears at the bottom of the bottle, the temperature drops, and a large amount of residual chlorine is discharged from the exhaust pipe, it is a reaction. end. The reaction solution is extracted with chloroform. After the extract is dried, the chloroform is evaporated under normal pressure at 60-62°C, and then distilled under reduced pressure to collect the 60-65°C (2.67kPa) fraction to obtain methylsulfonyl chloride. Add the base dropwise into 80°C hot water with stirring, and keep warm for hydrolysis for about 2 hours until the oil droplets in the reaction solution completely disappear. The reaction solution is concentrated under reduced pressure until it becomes syrupy, diluted with water, and then concentrated under reduced pressure until no more water can be evaporated to obtain methane sulfonic acid.

Purpose

Methanesulfonic acid is a raw material for medicines and pesticides. It can also be used as a dehydrating agent, coating curing accelerator, fiber treatment agent, solvent, and catalyst for sulfation, esterification and polymerization reactions.

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.