PU Technology – Page 518

N,N,N’,N’-tetramethyl-1,3-butanediamine

Structural formula

Business number	02CR
Molecular formula	C8H20N2
Molecular weight	144.26
label	N,N,N’,N’-tetramethyl-1,3-diaminobutane, (CH3)2NCH(CH3)CH2CH2N(CH3)2, 1,3-Bis(dimethylamino)butane, 1,3-Diaminobutane,n,n,n’,n’-tetramethyl-, N,n,n(sup1),n(sup1)-tetramethyl-1,3-diaminobutane, N,n,n’,n”-tetramethylbutane-1,3-diamine, N,n,n’,n’-tetramethylbutane-1,3-diamine, N,n,n’,n’-tetramethyl-3-butanediamine

Numbering system

CAS number:97-84-7

MDL number:MFCD00025678

EINECS number:202-610-4

RTECS number:EJ7525000

BRN number:1698054

PubChem number:24848551

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.787

3. Relative vapor density (g/mL, air=1): 5

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 165

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.431

8. Flash point (ºC): 41

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): 1.64

12. Saturated vapor pressure (kPa, ºC): Not determined Determined

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): 7.8

18. Lower explosion limit (%, V/V): 0.8

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 1mgREACTION SEVERITY, moderate reaction; Standard Dresser test: rabbit eye contact, 5mgREACTION SEVERITY, moderate reaction; 2. Acute toxicity: Rat oral LD50: 750mg /kg; Rat inhalation LC50: 360ppm/4H; Mouse intravenous injection LD50: 180mg/kg; Rabbit skin contact LD50: 320mg/kg; 3. Other multiple dose toxicity: rat inhalation TCLo: 50700ppb/6H/11D-I;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 46.51

2. Molar volume (cm³/mol): 175.4

3. Isotonic specific volume (90.2K ): 399.1

4. Surface tension (dyne/cm): 26.7

5. Polarizability (10-24cm3): 18.43

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 79.3

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

N-Lauroylsarcosine

Structural formula

Business number	02CQ
Molecular formula	C15H29NO3
Molecular weight	271.40
label	N-lauroylsarcosine; N-lauroylsarcosine; N-lauroyl-N-methylglycine; N-methyl-N-(1-oxododecyl)-glycine, N-Dodecanoylsarcosine; N-Lauroylsarcosine, Genetic engineering research reagents

Numbering system

CAS number:97-78-9

MDL number:MFCD00021749

EINECS number:202-608-3

RTECS number:None

BRN number:1792084

PubChem number:24874841

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 45-49

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation Degree (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 76.85

2. Molar volume (cm³/mol): 275.1

3. Isotonic specific volume (90.2K ): 681.4

4. Surface tension (dyne/cm): 37.6

5. Polarizability (10-24cm3): 30.46

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 57.6

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 254

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. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bondsNumber of units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

o-Methoxyacetanilide

Structural formula

Business number	0262
Molecular formula	C9H11NO2
Molecular weight	165.19
label	2-acetamidoanisole, Acetaminophen, o-Methoxyacetanilide, o-Acetamidoanisole, N-Acetylanisidine, N-Acetyl-o-anisidine, N-Acetyl-ortho-anisidine, o-Methoxyacetanilide, o-Acetanisidine

Numbering system

CAS number:93-26-5

MDL number:MFCD00026117

EINECS number:202-233-5

RTECS number:AE8280000

BRN number:None

PubChem number:24872018

Physical property data

1. Properties: White needle-like crystals.

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

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

4. Melting point (ºC): 87-88

5. Boiling point (ºC, normal pressure): 303-305

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: Easily soluble in hot water and ethanol, soluble in Ether and other organic solvents. The solubility in water, acetic acid, ether and ethanol is above 10%. Slightly soluble in cold water.

Toxicological data

The median lethal dose (mice, oral) 940 mg/kg.

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.20

2. Molar volume (cm³/mol): 146.5

3. Isotonic specific volume (90.2K ): 367.6

4. Surface tension (dyne/cm): 39.6

5. Polarizability (10^-24cm³): 18.71

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: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 38.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 159

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

Store in a sealed, cool, dry and dark place.

Synthesis method

Obtained from the reaction of anthranilic ether and acetic anhydride. Put the measured amount of o-anisole into the reaction kettle, and add glacial acetic acid under stirring. Add acetic anhydride dropwise at 10 to 12°C, finish the addition in about 2 hours, and let it stand for 2 hours to obtain the intermediate o-acetamidoanisole for industrial use. The ingredient ratio is anthranilate: glacial acetic acid: acetic anhydride = 1:0.9:1 (weight ratio). You can also mix anthranilate and acetic anhydride, reflux in a sand bath for 2 hours, let cool, obtain needle-like crystals, filter, wash away the acidity with water, and then recrystallize with water to obtain the finished product.

Purpose

1. Organic synthesis. Used as raw material for organic synthesis, used in the manufacture of pesticides, medicines, etc. Preparation of aniline yellow and other dyes.

1,8-Naphthyl sulfone

Structural formula

Business number	01TM
Molecular formula	C10H6O3S
Molecular weight	206.22
label	1,8-Naphthalenesultone, 1-Naphthol-8-sulfonic acid sultone, 8-Hydroxynaphthalene-1-sulfonic acid sultone

Numbering system

CAS number:83-31-8

MDL number:MFCD00005937

EINECS number:201-468-0

RTECS number:None

BRN number:9381

PubChem number:24859025

Physical property data

1. Character:Light yellow needle-shaped crystal

2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (ºC):154-161 ℃

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (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

None

Ecological data

None

Molecular structure data

1. Molar refractive index:52.81

2. Molar volume (m³/mol）：132.5

3. isotonic specific volume (90.2K):374.4

4. Surface Tension (dyne/cm):63.7

5. Polarizability（10^-24cm³):20.93

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 51.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 330

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

Save in a sealed, cool and dark place.

Synthesis method

None

Purpose

For organic synthesis. Organic synthesis intermediates.

1,1-Dichloroethane

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]

5,5-biphenyl hydantoin

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.

2-Methoxyphenylacetic acid

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.

2-propanethiol

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.

2-(2-naphthyloxy)ethanol

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

benatidine hydrochloride

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:25℃100mlThis 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 LD50：100mg/kg;
Rabbit vein LD50: 15mg/kg; Guinea pig abdominal cavity LD50：100mg/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.