1,1-Dichloroethane

1,1-dichloroethane structural formula

Structural formula

Business number 01JJ
Molecular formula C2H4Cl2
Molecular weight 98.96
label

Ethylene dichloride,

Ethylidene dichloride,

1,1-Ethylenedichloride,

Ethylidene dichloride,

Ethylidene chloride,

as-Dichloroethane,

CH3CHCl2,

Low toxicity solvent,

Heat-sensitive extractants

Numbering system

CAS number:75-34-3

MDL number:MFCD00013673

EINECS number:200-863-5

RTECS number:KI0175000

BRN number:1696901

PubChem number:24863006

Physical property data

1. Properties: Colorless oily liquid with an ether smell and a saccharine sweetness. [1]

2. Melting point (℃): -97[2]

3. Boiling point (℃): 57.3[3]

4. Relative density (water = 1): 1.17[4]

5. Relative vapor Density (air=1): 3.92[5]

6. Saturated vapor pressure (kPa): 24.34 (20℃)[6]

7. Heat of combustion (kJ/mol): -1098.4[7]

8. Critical temperature (℃): 261.5[8]

9. Critical pressure (MPa): 5.05[9]

10. Octanol/water partition coefficient: 1.8 [10]

11. Flash point (℃): -17 (CC); 14 (OC) [11]

12 .Ignition temperature (℃): 458[12]

13. Explosion upper limit (%): 11.4[13]

14. Lower explosion limit (%): 5.6[14]

15. Solubility: Insoluble in water, soluble in most organic solvents. [15]

16. Viscosity (mPa·s, 20ºC): 0.4983

17. Flash point (ºC): 457.8

18. Heat of evaporation (KJ/mol, b.p.): 28.60

19. Heat of fusion (KJ/mol): 7.88

20. Heat of formation (KJ/mol, 20ºC, Liquid): 152.4

21. Heat of combustion (KJ/mol, 20ºC, liquid): 118.3

22. Specific heat capacity (KJ/(kg·K), 20ºC, liquid, constant Pressure): 1.28

23. Conductivity (S/m, 25ºC): <1.7×10-8

24. Relative density (25℃ , 4℃): 1.1679

25. Refractive index at room temperature (n25): 1.4138

26. Critical density (g·cm– 3): 0.42

27. Critical volume (cm3·mol-1): 236

28. Critical compression factor: 0.275

29. Eccentricity factor: 0.244

30. Lennard-Jones parameter (A): 8.628

31. Lennard-Jones Parameter (K): 241.2

32. Solubility parameter (J·cm-3)0.5: 18.330

33 .van der Waals area (cm2·mol-1): 6.330×109

34.van der Waals volume (cm3·mol-1): 44.930

35. Gas phase standard claims heat (enthalpy) (kJ·mol– 1): -130.1

36. Gas phase standard entropy (J·mol-1·K-1) ���305.17

37. Gas phase standard formation free energy (kJ·mol-1): -73.2

38. Gas phase standard hot melt (J· mol-1·K-1): 76.32

39. Liquid phase standard claims heat (enthalpy) (kJ·mol-1 ): -160.92

40. Liquid phase standard entropy (J·mol-1·K-1): 211.75 p>

41. Liquid phase standard free energy of formation (kJ·mol-1): -76.32

42. Liquid phase standard hot melt (J·mol-1·K-1): 126.27

Toxicological data

1. Acute toxicity[16]

LD50: 725mg/kg (rat oral)

LC50: 16000ppm (rat inhalation, 4h)

2. Irritation No data available

3. Asia Acute and chronic toxicity[17] Rats and guinea pigs inhaled 1000ppm, 6 hours a day, 5 days a week, 3 months, renal damage, increased urea nitrogen .

4. Mutagenicity[18] Sex chromosome deletion and non-disjunction: Aspergillus nidulans 2000ppm. Unprogrammed DNA synthesis: rat liver 13mmol/L

5. Teratogenicity[19] Rat pregnancy Inhalation of the lowest toxic dose (TCLo) of 6000ppm (7h) 6 to 15 days later can cause developmental malformations of the musculoskeletal system.

Ecological data

1. Ecotoxicity[20]

LC50: 550ppm (96h) (bluegill sunfish, Static); 480ppm (96h) (Moonfish, static)

2. Biodegradability[21]

Aerobic biodegradation (h): 768~3696

Anaerobic biodegradation (h): 3072~14784

3. Abiotic Degradability[22] Photooxidation half-life in air – high (h): 247~2468

4. Other harmful effects[23]

This substance may be harmful to the environment and bioaccumulates in food chains important to humans, especially in aquatic organisms.

Molecular structure data

1. Molar refractive index: 20.97

2. Molar volume (cm3/mol): 84.6

3. Isotonic specific volume (90.2K ): 185.9

4. Surface tension (dyne/cm): 23.2

5. Polarizability (10-24cm3): 8.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

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: 4

8. Surface charge: 0

9. Complexity: 11.5

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. The solubility is similar to that of 1,2-dichloroethane, but the solubility of silicone resin in 1,1-dichloroethane is 20 times greater than that of 1,2-dichloroethane at 29°C. A flammable liquid that catches fire more easily than 1,2-dichloroethane and generates highly toxic phosgene when burned.

2. When this product undergoes chlorination reaction according to the free radical process in the liquid phase, 1,1,1-trichloroethane and 1,1,2-trichloroethane are roughly produced in a ratio of 3:1. Ethyl chloride. Dehydrochlorination produces vinyl chloride. In the presence of chlorine or water vapor, it is heated to above 300°C with metallic sodium to generate ethylene. It reacts with benzene in the presence of aluminum trichloride to produce 1,1-diphenylethane.

3. It is of low toxicity. Its toxicity to humans is similar to that of methyl chloride and chloroform, with strong local irritation and damage to the liver. In animal experiments, it was found that the cornea of ​​the eyeball was cloudy. The maximum allowable concentration in the workplace is 400mg/m3 (Japan); 820mg/m3 (United States). The oral LD50 in rats is 14.1g/kg.

4. Stability[24] Stable

5. Incompatible substances[25] Strong oxidants, acids, alkalis

6. Conditions to avoid contact[26] Heating

7. Polymerization hazard[27] No polymerization

8. Decomposition products[28] Hydrogen chloride, phosgene

Storage method

Storage Precautions[29] Stored 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 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

Industrially, it is obtained from the liquid phase reaction of vinyl chloride with hydrogen chloride under the catalysis of aluminum chloride, ferric chloride or zinc chloride, using 1,1-dichloroethane as the medium. When 1,2-dichloroethane is produced by chlorination of ethylene, a small amount of 1,1-dichloroethane is also produced as a by-product.

Purpose

1. Used as an extraction agent for solvents and heat-sensitive substances. Not as good as 1,2-� in industrial applicationsEthyl chloride is widely used. It is a low toxicity solvent. Used as raw material for manufacturing 1,1,1-trichloroethane.

2. Used as solvent, fumigant and intermediate in the production of 1,1,1-trichloroethane. [30]

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5,5-biphenyl hydantoin

5,5-biphenylhydantoin structural formula

Structural formula

Business number 018L
Molecular formula C15H12N2O2
Molecular weight 252.27
label

Phenytoin,

5,5-Diphenyl-2,4-imidazolidinedione,

Phenytoin

Numbering system

CAS number:57-41-0

MDL number:MFCD00005264

EINECS number:200-328-6

RTECS number:MU1050000

BRN number:384532

PubChem number:24278370

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 69.58

2. Molar volume (cm3/mol): 200.5

3. Isotonic specific volume (90.2K ): 531.3

4. Surface tension (dyne/cm): 49.2

5. Polarizability (10-24cm3): 27.58

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 350

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 away from light.

Synthesis method

None

Purpose

Organic Synthesis. Antiepileptic, anticonvulsant drugs. ​

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2-Methoxyphenylacetic acid

2-methoxyphenylacetic acid structural formula

Structural formula

Business number 0261
Molecular formula C9H10O3
Molecular weight 166.17
label

o-Methoxyphenylacetic acid,

2-Methoxyphenylacetic acid,

o-Methoxyphenylessigsαure,

Ortho methoxy phenyl acetic acid

Numbering system

CAS number:93-25-4

MDL number:MFCD00004321

EINECS number:202-231-4

RTECS number:None

BRN number:2047573

PubChem number:202-231-4

Physical property data

1. Characteristics: light yellow crystalline powder.


2. Density (g/mL,25/4℃): Undetermined


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


4. Melting point (ºC):120 -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): 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. Oil and water (octanol/Log value of partition coefficient (water): undetermined


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


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


19. Solubility: Undetermined.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index:44.04


2. Molar volume (m3/mol):140.8


3. Isotonic specific volume ( 90.2K):362.3


4. Surface tension (dyne/cm):43.7


5. Polarizability(10-24cm3):17.46

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 156

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 stored in a sealed, cool, dry place.

Synthesis method

None

Purpose

Organic synthesis.

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2-propanethiol

2-propanethiol structural formula

Structural formula

Business number 01JH
Molecular formula C3H8S
Molecular weight 76.16
label

isopropyl mercaptan,

Thioisopropanol,

2-propanethiol,

1-methylisothiol,

1-Methylethanethiol,

2-Mercaptopropane,

Isopropyl mercaptan,

Sulfur compound solvents,

alcohol compounds

Numbering system

CAS number:75-33-2

MDL number:MFCD00004863

EINECS number:200-861-4

RTECS number:TZ7302000

BRN number:605260

PubChem number:24881336

Physical property data

1. Properties: Colorless volatile liquid with special odor.

2. Density (g/mL, 25/4℃): 0.8143

3. Melting point (ºC): -130.54

4. Boiling point (ºC , normal pressure): 52.6

5. Refractive index (20ºC): 1.4225

6. Flash point (ºC): -34.4

7. Solubility : Miscible with ethanol and ether, easily soluble in acetone, slightly soluble in water.

Toxicological data

The vapor is toxic if inhaled. Irritating to eyes, respiratory system and skin.

Ecological data

None

Molecular structure data

1. Molar refractive index: 23.80

2. Molar volume (cm3/mol): 92.4

3. Isotonic specific volume (90.2K ): 200.7

4. Surface tension (dyne/cm): 22.2

5. Polarizability (10-24cm3): 9.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.3

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 1

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 10.8

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. Highly flammable.

2. Exist in smoke.

Storage method

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

Synthesis method

None

Purpose

Used as solvent and organic synthesis intermediate.

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2-(2-naphthyloxy)ethanol

2-(2-naphthyloxy)ethanol structural formula

Structural formula

Business number 0260
Molecular formula C12H12O2
Molecular weight 182.22
label

2-(β-Hydroxyethoxy)naphthalene

Numbering system

CAS number:93-20-9

MDL number:MFCD00016809

EINECS number:202-228-8

RTECS number:None

BRN number:2086973

PubChem ID:None

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 56.94

2. Molar volume (cm3/mol): 161.5

3. Isotonic specific volume (90.2K ): 424.2

4. Surface tension (dyne/cm): 47.5

5. Polarizability (10-24cm3): 22.57

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 170

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

None

Synthesis method

None

Purpose

None

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benatidine hydrochloride

Benatirizine Hydrochloride Structural Formula

Structural formula

Business number 018K
Molecular formula C20H26ClNO3
Molecular weight 363.88
label

2-(Diethylamino)ethyl Benzilate Hydrochloride,

Benzilic Acid 2-(Diethylamino)ethyl Ester Hydrochloride

Numbering system

CAS number:57-37-4

MDL number:MFCD00012624

EINECS number:200-324-4

RTECS number:DD2800000

BRN number:None

PubChem number:24891970

Physical property data

1. Appearance: White or almost white crystalline powder. Odorless, slightly bitter taste.


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


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


4. Melting point (ºC):177-181


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


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


7. Refractive Index: Undetermined


8. Flashpoint (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. Burning Heat (KJ/mol): Undetermined


14. Critical temperature (ºC ): Undetermined


15. Critical Pressure (KPa): Undetermined


16. Oil and water (octanol/Log value of partition coefficient for water: undetermined


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


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


19. Solubility:25100mlThis product can be dissolved in water14.9g, almost insoluble in ether.

Toxicological data

1, acute toxicity: human oral TDLo: 14ug/kg; rat oral LD50: 184mg/kg; rat intraperitoneal LD50: 100mg/kg; mouse oral LD50: .160mg/kg;
Mouse abdominal cavity LD50: 76mg/kg; Mouse subcutaneous LD50: 250mg/kg; Mouse intravenous LD50: 14300ug /kg; mouse intradermal LD50: 350mg/kg; rabbit intraperitoneal LD50100mg/kg;
Rabbit vein LD50: 15mg/kg; Guinea pig abdominal cavity LD50100mg/kg
2, reproductive toxicity: male rats subcutaneously TDLo: 500ug/kg, 1 days before mating

Ecological data

None

Molecular structure data


1. Molar refractive index: 94.60


2. Molar volume (m3/mol):293.4


3. isotonic specific volume (90.2K):755.8


4. Surface Tension (dyne/cm):43.9


5. Polarizability(10-24cm3): 37.50


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: 4

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 49.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 351

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: 2

Properties and stability

None

Storage method

This product should be sealed, dry and protected from light.

Synthesis method

Composed of diphenyl glycolic acid and1-Chlorine– 2Diethylaminoethane is obtained by reacting toluene, diphenyl glycolic acid and 1-Chlorine-2-Diethylaminoethane is heated and refluxed in the reaction pot3h, cool and crystallize, and the crude product obtained by filtration is refined and this product is obtained.

Purpose

Anticholinergic drugs.

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2,4,6-Trihydroxybenzoic acid

2,4,6-Trihydroxybenzoic acid structural formula

Structural formula

Business number 01TL
Molecular formula C7H6O5
Molecular weight 170.12
label

Phloroglucinol formic acid,

2,4,6-Trihydroxybenzoic acid monohydrate,

Phloroglucinol carboxylic acid,

Phloroglucinic acid,

Phloroglucinolcarboxylic acid

Numbering system

CAS number:83-30-7

MDL number:MFCD00002453

EINECS number:201-467-5

RTECS number:DH8910000

BRN number:2212148

PubChem number:24889588

Physical property data

1. Physical property data


1. Character: Uncertain.


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


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


4. Melting point (ºC):210


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


6. Boiling point (ºC,5.2kPa): Unsure


7. Refractive index: Uncertain


8. Flash Point (ºC): Unsure


9. Specific optical rotation (º): Unsure


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


11. Vapor pressure (kPa,25ºC): Unsure


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


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain


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


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


19. Solubility: Uncertain.

Toxicological data

Acute toxicity:


Mouse abdominal cavity LD50: >800 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 98

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 169

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

None

Synthesis method

None

Purpose

None

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Isopropylamine

isopropylamine structural formula

Structural formula

Business number 01JG
Molecular formula C3H9N
Molecular weight 59.11
label

2-Aminopropane,

1-Methylethylamine,

Monoisopropylamine,

Nitrogen-containing compound solvents,

hard water treatment agent,

Detergent

Numbering system

CAS number:75-31-0

MDL number:MFCD00008082

EINECS number:200-860-9

RTECS number:NT8400000

BRN number:605259

PubChem number:24870715

Physical property data

1. Properties: Colorless and volatile liquid with a fishy ammonia odor. [1]

2. Melting point (℃): -101.2~-95[2]

3. Boiling point ( ℃): 33~34[3]

4. Relative density (water=1): 0.69[4]

5. Relative vapor density (air=1): 2.03[5]

6. Saturated vapor pressure (kPa): 77.27 (25℃)[6]

7. Heat of combustion (kJ/mol): -2345.5[7]

8. Critical temperature (℃): 198.6[8]

9. Critical pressure (MPa): 4.54[9]

10. Octanol/water partition coefficient :0.26[10]

11. Flash point (℃): -26 (OC)[11]

12 .Ignition temperature (℃): 402[12]

13. Explosion upper limit (%): 12[13]

14. Lower explosion limit (%): 2.3[14]

15. Solubility: miscible with water, miscible in ethanol and ether, easily soluble in acetone , soluble in benzene and chloroform. [15]

16. Viscosity (mPa·s, 25ºC): 0.36

17. Heat of evaporation (KJ/mol, 25ºC): 28.5

18. Heat of evaporation (KJ/mol, b.p.): 27.21

19. Heat of formation (KJ/kg, 25ºC, liquid): -112.33

20 . Heat of formation (KJ/kg, 25ºC, gas): -83.82

21. Heat of combustion (KJ/mol, 25ºC): 2356.08

22. Specific heat capacity (KJ/(kg ·K), 25ºC, constant pressure): 2.78

Toxicological data

1. Acute toxicity[16]

LD50: 111mg/kg (rat oral); 380mg/kg (rabbit dermal )

LC50: 4000ppm (rat inhalation, 4h)

2. Irritation [17]

Rabbit transdermal: 345 mg, moderate stimulation (open stimulation test).

Rabbit eye: 50μg, severe irritation.

Ecological data

1. Ecotoxicity[18] EC50: 91.5mg/L (48h) (Water flea)

2. Biological Degradability No information available

3. Non-biodegradability [19] In the air, when the hydroxyl radical concentration is 5.00× At 105 pieces/cm3, the degradation half-life is 10h (theoretical).

4. Other harmful effects [20] This substance may be harmful to the environment, so special attention should be paid to water bodies.

Molecular structure data

1. Mount��Refractive index: 19.44

2. Molar volume (cm3/mol): 82.1

3. Isotonic specific volume (90.2K): 177.9

4. Surface tension (dyne/cm): 22.0

5. Polarizability (10-24cm3) :7.70

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: 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: 4

8. Surface charge: 0

9. Complexity: 10.8

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: It has the chemical properties of primary amines, and its aqueous solution is alkaline. Mixtures with air are highly explosive.

2. Stability[21] Stable

3. Incompatible substances[22] Acids, acid chlorides, acid anhydrides, strong oxidants, carbon dioxide

4. Polymerization hazards [23] No polymerization

5. Decomposition products[24] Ammonia

Storage method

1. This product is a first-class flammable liquid. Packed in iron drums. The container should be sealed and stored in a cool and ventilated place. Fireworks are strictly prohibited. It should be isolated from oxidizing agents during storage. In the event of a fire, use carbon dioxide, sand, dry chemical powder or mist water to extinguish the fire.

2. Storage precautions [25] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°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

There are two main methods for producing isopropylamine in industry:

1. Acetone hydrogenation and amination method. The raw material acetone is fed into a reactor with copper-nickel-clay as a catalyst. Under normal pressure At a temperature of 150-220°C, hydrogen and ammonia are introduced to react, and the reaction product is purified by distillation to obtain monoisopropylamine, and diisopropylamine is also generated. The conversion rate of acetone reaches 98%, and the total yield of mono- and diisopropylamine reaches more than 90%. Raw material consumption quota: acetone 1390kg/t, liquid ammonia 450kg/t.

2. Isopropyl alcohol hydrogenation amination method Isopropyl alcohol reacts with ammonia and hydrogen at 195°C and 1.72MPa through a porous nickel-aluminum catalyst activated by barium hydroxide to generate monoisopropylamine and diisopropylamine. The total reaction conversion rate can reach 86%, and the product yield (based on isopropyl alcohol) reaches 96%, which contains 37% monoisopropylamine, 33% diisopropylamine, 12% isopropyl alcohol, and 18% water.

Refining method: Isopropylamine is used It is produced by reacting isopropane bromide with an alcoholic solution of ammonia, or by reacting acetone with ammonia and hydrogen under the catalysis of nickel-copper-clay. Therefore, it may contain impurities such as acetone, isopropyl bromide, isopropyl alcohol and various other propylamines. It can be refined by distillation. To obtain high-purity isopropylamine, add anhydrous barium oxide and let it sit for several days, then distill it in the presence of sodium, collect the fraction at 31.4°C under 131.961Pa, and distill it again.

Purpose

1. Used as synthetic pesticides, medicines, dye intermediates, rubber vulcanization accelerators, emulsifiers, detergents, detergents, depilators, hard water treatment agents, surfactants and textile auxiliaries, etc. Produces the pesticide badan and the herbicides atrazine, atrazine, permethrin, fenacetate and other herbicides, which are used medicinally for ganrol, indanol hydrochloride, propranolol hydrochloride, and indololol Waiting for drugs. Used as solvent, hard water treatment agent, detergent.

2. Used as solvents, intermediates in organic synthesis, emulsifiers, surfactants, and rubber vulcanization accelerators. [26]

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Phenobarbital Sodium

Phenobarbital Sodium Structural Formula

Structural formula

Business number 018J
Molecular formula C12H11N2NaO3
Molecular weight 254.22
label

5-Ethyl-5-phenyl-1-methyl-2,4,6-(1H,3H,5H)-pyrimidintrione monosodium salt,

5-Ethyl-5-phenyl-2,4,6-trioxohexahydropyrimidine sodium salt,

5-Ethyl-5-phenylbarbituric acid sodium salt

Numbering system

CAS number:57-30-7

MDL number:MFCD00036211

EINECS number:200-322-3

RTECS number:CQ7000000

BRN number:3802044

PubChem number:24898608

Physical property data

1. Appearance: crystal or white powder. Bitter taste. Slightly hygroscopic.


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


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


4. Melting point (ºC): 284286


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. Burning Heat (KJ/mol): Undetermined


14. Critical temperature (ºC): Undetermined


15. Critical Pressure (KPa): Undetermined


16. Oil and water (octanol/Log value of partition coefficient for water: undetermined


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


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


19. Solubility:1gProduct dissolves in approx.1mlWater, about10mlEthanol, insoluble in ether and chloroform. Aqueous solution is alkaline to litmus and phenolphthalein,pH9.3.

Toxicological data

None

Ecological data

None

Molecular structure data

None

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: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 81.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 378

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: 2

Properties and stability

None

Storage method

This product should be sealed, dry and protected from light.

Synthesis method

None

Purpose

Biochemical research. Forensic Chemistry. Medicines (anticonvulsants, sedatives, hypnotics).

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2-iodopropane

2-iodopropane structural formula

Structural formula

Business number 01JF
Molecular formula C3H7I
Molecular weight 169.99
label

isopropyl iodide,

2-iodopropane,

Iodoisopropane,

Isopropyl iodide,

2-Propyl iodide,

(CH3)2CHI,

Halogenated hydrocarbon solvents,

aliphatic compounds

Numbering system

CAS number:75-30-9

MDL number:MFCD00001071

EINECS number:200-859-3

RTECS number:TZ4200000

BRN number:1098244

PubChem number:24881578

Physical property data

1. Properties: colorless liquid.

2. Relative density (g/mL, 20/4℃): 1.7042

3. Relative density (25℃, 4℃): 1.6946

4. Melting point (ºC): -90.1

5. Boiling point (ºC, normal pressure): 89.5

6. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): -74.0

7. Refractive index (n20ºC): 1.4991

8. Flash point (ºC): 42

9. Refractive index at room temperature (n25): 1.4961

10. Solubility parameter (J·cm-3)0.5 sup>:17.784

11. van der Waals area (cm2·mol-1): 7.290×109

12. van der Waals volume (cm3·mol-1): 53.300

13. Liquid phase standard Hot melt (J·mol-1·K-1): 137.0

14. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -40.3

15. Gas phase standard entropy (J·mol-1·K-1): 324.58

16. Gas phase standard free energy of formation (kJ·mol-1): 21.5

17. Gas phase standard hot melt (J·mol-1·K-1): 90.08

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

19 . Solubility: Slightly soluble in water, miscible with ethanol, ether and benzene.

Toxicological data

1. Acute toxicity

Rat inhalation LC50: 320gm/m3/30M

Mouse abdominal LD50: 1300mg/kg

2. Chronic toxicity /Carcinogenicity:

Mouse abdominal LD50: 1190 mg/kg/8W-I

Ecological data

None

Molecular structure data

1. Molar refractive index: 28.87

2. Molar volume (cm3/mol): 97.2

3. Isotonic specific volume (90.2K ): 222.8

4. Surface tension (dyne/cm): 27.5

5. Polarizability (10-24cm3): 11.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

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: 4

8. Surface charge: 0

9. Complexity: 10.8

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

Colorless liquid, changes color when exposed to air and light. It decomposes when exposed to high heat or burned and releases toxic gases. Highly flammable and can burn when exposed to open flames.

Storage method

This product should be stored in a sealed, cool, dry place.

Synthesis method

1. It is produced by reacting isopropyl alcohol with iodine and red phosphorus; it can also be produced by distilling glycerin and hydrogen iodide or by heating and refluxing isopropyl chloride and potassium iodide acetone solution together.

2. Preparation method:

In a round-bottomed flask equipped with a distillation device, add 30g (0.5mol) isopropyl alcohol (2) and 450g (265mL) azeotropic hydriodic acid. Heating and distilling in an oil bath, controlling the evaporation rate to 1 to 2 drops per second. Stop distilling when about half of the liquid has evaporated. The lower oil in the distillate was separated to obtain 70g of crude 2-iodopropane (1). Wash with an equal volume of concentrated hydrochloric acid, then wash with water, 5% sodium carbonate, and water in sequence, dry with anhydrous calcium chloride, and distill. Collect the fractions at 87 to 89°C to obtain 2-iodopropane. [1]

Purpose

Solvents, organic synthesis intermediates.

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