PU Technology – Page 74

2-Aminophenol hydrochloride

Structural formula

Business number	014J
Molecular formula	C6H7NOHCl
Molecular weight	145.59
label	O-aminophenol hydrochloride, 2-aminophenol hydrochloride, O-hydroxyaniline hydrochloride, O-aminophenol hydrochloride, 2-Hydroxyaniline hydrochloride, o-Aminophenol hydrochloride, o-Hydroxy aniline hydrochloride

Numbering system

CAS number:51-19-4

MDL number:MFCD00035471

EINECS number:None

RTECS number:SJ6069000

BRN number:None

PubChem number:24851822

Physical property data

1. Properties: white crystal. It easily turns gray when exposed to light.

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

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

4. Melting point (ºC): 207

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Easily soluble in water and ethanol. Soluble in ammonia.

Toxicological data

1. Acute toxicity: mouse intravenous LD50: 460mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.37

2. Molar volume (cm³/mol): 90.1

3. Isotonic specific volume (90.2K ): 248.1

4. Surface tension (dyne/cm): 57.4

5. Polarizability (10-24cm3): 12.83

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 7

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 74.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 2

Properties and stability

1. Harmful if inhaled, taken orally or in contact with skin.

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

1. Organic synthesis. Dye intermediates. Dye skin, fur and hair.

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o-aminophenylene ether

Structural formula

Business number	0282
Molecular formula	C8H11NO
Molecular weight	137.18
label	O-ethoxyaniline, 2-Aminophenylene ether, 2-Ethoxyaniline, o-aminophenylene ether, O-phenylacetine, o-Ethoxy aniline, 2-Aminophenetole, 2-ethoxy-Benzenamine, 2-Phenetidine, o-phenetidine, C2H5OC6H4NH2

Numbering system

CAS number:94-70-2

MDL number:MFCD00007689

EINECS number:202-356-4

RTECS number:SI6465300

BRN number:637069

PubChem ID:None

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20℃): 1.051

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

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 228

6. Boiling point (ºC, 1.87KPa): 127-128

7. Refractive index: 1.5550

8. Flash point (ºC): 80

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 67ºC): 1

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) distribution coefficient: Undetermined

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

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

19. Solubility: soluble in alcohol, ether and dilute acid, insoluble in water.

Toxicological data

1. Acute toxicity: Mouse oral LDLo: 600mg/kg; Rabbit oral LD50: 600mg/kg;

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 41.80

2. Molar volume (cm³/mol): 132.2

3. Isotonic specific volume (90.2K ): 329.5

4. Surface tension (dyne/cm): 38.5

5. Polarizability (10-24cm3): 16.57

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 35.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 95.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

It quickly turns brown when exposed to light and air. Avoid contact with oxides, air, and light.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from light. Keep away from fire sources and store away from oxidants and air.

Synthesis method

The reaction of nitrochlorobenzene with ethanol and caustic soda produces o-nitrophenylethyl ether ([610-67-3]), which is then reduced to obtain o-ethoxyaniline.

Purpose

Used as intermediates for dyes, spices and medicines.

2-methylformanilide

Structural formula

Business number	0281
Molecular formula	C8H9NO
Molecular weight	135.17
label	N-formyl o-toluidine, Carboxamido-o-toluene, 2-Methyl-N-formanilide, o-Formotoluidide, N-(2-Methylphenyl)formamide, N-Formyl-o-toluidide, HCONHC6H4CH3

Numbering system

CAS number:94-69-9

MDL number:MFCD00014122

EINECS number:202-355-9

RTECS number:None

BRN number:2205748

PubChem number:24881406

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.0948

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

4. Melting point (ºC): 14-15

5. Boiling point (ºC, normal pressure): 243

6. Boiling point (ºC, 2.0KPa): 128-129

7. Refractive index: 1.5589

8. Flash point (ºC): 126

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol, ether and acetone, slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.87

2. Molar volume (cm³/mol): 122.4 ±

3. Isotonic specific volume (90.2 K): 312.6

4. Surface tension (dyne/cm): 42.4

5. Polarizability (10-24cm3): 16.20

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 114

10. Number of isotope atoms: 0

11. Determine the atomic stereocenterQuantity: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. Obtained from the reaction of N-formanilide and dimethyl sulfate. Mix N-formanilide and dimethyl sulfate, add potassium hydroxide solution dropwise while stirring and cooling, and control the temperature below 15°C. After the dropwise addition is completed, continue stirring for 1 hour at 20-25°C. The reaction mixture becomes slightly alkaline. Slowly add concentrated ammonia solution dropwise to decompose excess dimethyl sulfate. Then let it stand for layering, take the upper oil and distill it under reduced pressure, and collect the 130-133°C (2.13kPa) fraction, which is N-methylformanilide, with a yield of about 90%.

2. Obtained from the reaction of N-methylaniline and formic acid. Mix N-methylaniline, formic acid and toluene, heat and distill, and after steaming out the water, raise the temperature to 108-110°C to steam out the toluene. The residue is distilled under reduced pressure to obtain the finished product.

Purpose

Used as intermediates in organic synthesis.

benzimidazole

Structural formula

Business number	014H
Molecular formula	C7H6N2
Molecular weight	118
label	1,3-Benzodiazole, 1H-benzimidazole, benzodiazole, Metadiazine, Benzimidazole, benzoxine, 1H-Benzimidazole, N,N’-Methylenyl-o-phenylenediamine, Azindole, Heterocyclic compounds

Numbering system

CAS number:51-17-2

MDL number:MFCD00005585

EINECS number:200-081-4

RTECS number:DD5425000

BRN number:109682

PubChem number:24847491

Physical property data

1. Properties: white orthorhombic or monoclinic crystal. Has good chemical stability.

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

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

4. Melting point (ºC): 170.5

5. Boiling point (ºC, normal pressure): >360

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

19. Solubility: Soluble in hot water, ethanol, boiling xylene, acid and strong alkali aqueous solution, slightly soluble in cold water and ether, almost insoluble in benzene and petroleum ether .

Toxicological data

1. Acute toxicity: rat oral LDLo: 500mg/kg; rat abdominal LD50: 385mg/kg; mouse oral LD50: 2910mg/kg; mouse abdominal LD50: 445mg/kg; mouse intravenous LD50: 280mg/ kg2, mutagenicity: mutation microorganismsTEST system: bacteria – Salmonella typhimurium: 250ug/plate; mutation microorganismsTEST system: bacteria – Escherichia coli: 1mg/disc; DNA damageTEST system: bacteria – Escherichia coli: 15mmol/L/48H; phage Inhibit capacityTEST system: Bacteria – E. coli: 1gm/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.61

2. Molar volume (cm³/mol): 95.0

3. Isotonic specific volume (90.2K ): 264.8

4. Surface tension (dyne/cm): 60.1

5. Polarizability (10-24cm3): 14.51

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 28.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 103

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place. 25kg bag or barrel, lined with plastic bag.

Synthesis method

Originated from the cyclization of o-phenylenediamine and formic acid. Heat the mixture of o-phenylenediamine and formic acid on a water bath for 2 hours, cool it, adjust the pH to 10 with 10% sodium hydroxide solution, filter out the precipitated solid, and wash it with cold water to obtain a crude product. Add water to slightly boil the crude product, add activated carbon to decolorize, filter while hot, cool the filtrate to room temperature, filter, wash with cold water, and dry at 100°C to obtain the finished product. The crude product yield is 90%.

The median lethal dose (mice, oral) is 2190mg/kg.

Purpose

Reagent for testing cobalt.

2-pyridine aldehyde oxime methyl chloride

Structural formula

Business number	014G
Molecular formula	C7H9ClN2O
Molecular weight	172.62
label	Pyridine-2-carboxaldehyde oxime methane chloride, pralidoxime chloride, pralidoxime chloride, 2-pyridine aldehyde, Phosphosphonate, Pyridine-2-carboxaldehyde oxime methyl chloride, Pyridine-2-carboxaldoxime methochloride

Numbering system

CAS number:51-15-0

MDL number:MFCD00011981

EINECS number:200-080-9

RTECS number:UU4200000

BRN number:4163981

PubChem number:24899005

Physical property data

1. Properties: yellow-white crystalline powder.

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

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

4. Melting point (ºC): 235-238℃ (decomposition)

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

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: in 25℃ water Solubility is 640mg/ml.

Toxicological data

1. Acute toxicity: human intravenous TDLo: 14mg/kg; human intravenous TDLo: 15mg/kg; rat intravenous LD50: 96mg/kg; rat intramuscular LD50: 150mg/kg; mouse oral LD50: 4100mg/kg; Mouse abdominal LD50: 155 mg/kg; Mouse intravenous LD50: 90mg/kg; Mouse intramuscular LD50: 100mg/kg; Dog intramuscular LD50: 75 mg/kg; Rabbit intravenous LD50: 95 mg/kg; Guinea pig intramuscular Internal LD50: 168mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: not available

2. Molar volume (cm³/mol): not available

3. etc. Zhang Birong (90.2K):��Available

4. Surface tension (dyne/cm): None available

5. Polarizability (10-24cm3): None

Compute chemical data

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

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: 2

6. Topological molecular polar surface area (TPSA): 34.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 216

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

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 and stored away from light.

Synthesis method

2-methylpyridine reacts with methyl chloride to obtain 2-methylpyridine methyl chloride salt. The base is nitrosated with ethyl nitrite to obtain pralidoxime chloride sodium salt, which is then dissolved in ethanol solution with concentrated hydrochloric acid. Mix to pH=3-4, filter out sodium chloride, and concentrate the filtrate under reduced pressure to recover ethanol to obtain crude pralidoxime chloride, which is dissolved in distilled water, decolorized with activated carbon, and recrystallized to obtain the finished product.

Purpose

2-methylpyridine reacts with methyl chloride to obtain 2-methylpyridine methyl chloride salt. The base is nitrosated with ethyl nitrite to obtain pralidoxime chloride sodium salt, which is then dissolved in ethanol solution with concentrated hydrochloric acid. Mix to pH=3-4, filter out sodium chloride, and concentrate the filtrate under reduced pressure to recover ethanol to obtain crude pralidoxime chloride, which is dissolved in distilled water; activated carbon is decolorized; and recrystallized to obtain the finished product.

N-ethyl o-toluidine

Structural formula

Business number	0280
Molecular formula	C9H13N
Molecular weight	135.21
label	N-ethyl o-toluidine, 2-Methyl-N-ethylaniline, N-ethyl-2-methylaniline, Ethylamino-o-toluene, N-Ethyl-o-toluidine, N-ethyl-2-methyl-Benzenamine, CH3C6H4NHC2H5

Numbering system

CAS number:94-68-8

MDL number:MFCD00026695

EINECS number:202-354-3

RTECS number:None

BRN number:2689722

PubChem number:24846660

Physical property data

1. Properties: Colorless transparent liquid

2. Density (g/mL, 20℃): 0.948

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

4. Melting point (ºC): -15

5. Boiling point (ºC, normal pressure): 218

6. Boiling point ( ºC, 1.3KPa): 95.5

7. Refractive index: 1.546

8. Flash point (ºC): 88

9. Specific rotation (º ): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 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: Easily soluble in ethanol and Ether.

Toxicological data

None

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 45.32

2. Molar volume (cm³/mol): 141.6

3. Isotonic specific volume (90.2K ): 343.5

4. Surface tension (dyne/cm): 34.5

5. Polarizability (10-24cm3): 17.96

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: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.7

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the 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

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

1. Ethanol alkylation method: Fill a fluidized bed reactor with a capacity of 400 parts with H3PO4-SiO2 catalyst, with an internal surface area of 400m²/g and a H3PO4 content of 10%. In the quartz evaporator installed at the lower part of the fluidized bed, evaporate 110 parts of the mixture of the following composition at 250°C, namely 66% o-toluidine and 34% ethanol [ratio 1:1.2 (molar ratio)]. The fluidized bed is heated to 330°C. 108 parts of condensate were obtained per hour, in which the content of N-ethyl o-toluidine was 60.0 parts, the content of N,N-diethyl o-toluidine was 10.7 parts, and the content of N, N-diethyl o-toluidine was 10.7 parts, and it also contained 14.5 parts of o-toluidine. The conversion rate was 80%, 82.5% of the reacted o-toluidine was converted into N-ethyl o-toluidine, and 13.1% was converted into N, N-diethyl o-toluidine. Alkylating agent ethanol is converted into ethylene by 5%.

2. Ethyl bromide alkylation method: Add 40 mL (0.37 mol) of o-toluidine (0.37 mol) and 14 mL (0.185 mol) of ethyl bromide to a 250 mL three-necked flask. After heating and refluxing for 2 hours, oxidize with 40% hydrogen. Sodium solution is alkalized. Then add a solution of 18.5g zinc chloride (0.136mol) and 20mL of water, and stir for 2.5h. Filter, and continuously extract the filtered solid with petroleum ether in a Soxhlet vessel. Wash the extract with dilute ammonia and distilled water, evaporate the petroleum ether, and distill the residual liquid under reduced pressure. Collect the 105~110°C (4.67kpa) fraction to obtain 21.1g. The yield of the finished product is 85% based on ethyl bromide.

Purpose

Dye intermediates. Used to synthesize basic red 6GDN, which is a basic dye with yellow-green fluorescence and is mainly used in dyes, pigments, inks, coatings, etc.

Niacinamide

Structural formula

Business number	014F
Molecular formula	C16H18N4O2
Molecular weight	298.34
label	Nicotinamide, Nialamine, N-Benzyl-β-(isonicotinylhydrazino)propionamide, Pyridine-4-carboxylic 2-[2-(benzylcarbamoyl)ethyl]hydrazide, N-Isonicotinoyl-N’-[β-(N-benzylcarboxamido)ethyl]hydrazine

Numbering system

CAS number:51-12-7

MDL number:MFCD00010106

EINECS number:200-079-3

RTECS number:NS1225000

BRN number:492941

PubChem number:24278185

Physical property data

1. Properties: White crystalline powder. Slightly bitter taste.

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

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

4. Melting point (ºC): 152～153

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 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

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 acidic solvents, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 1700mg/kg; rat abdominal LD50: 760mg/kg; mouse oral LD50: 590mg/kg; mouse abdominal LD50: 200mg/kg; rabbit abdominal LD50: >150 mg /kg2. Other multi-dose toxicity: rat oral TDLo: 54600mg/kg26W-C3. Reproductive toxicity: female mouse subcutaneous TDLo: 5045mg/kg, conception after 6 days 4. Mutagenicity: mutation microorganismsTEST system: bacteria-Typhimurium Salmonella: 10ug/plate; DNA repairTEST system: bacteria – E. coli: 27umol/plate; mutation test system – not other specifiedTEST systems bacteria – Bacillus subtilis: 10mmol/L; DNA damage: mouse peritoneal cavity: 2450umol/kg; Sister chromosome exchange: mouse abdominal cavity: 435mg/kg

EcologyData

None

Molecular structure data

1. Molar refractive index: 83.57

2. Molar volume (cm³/mol): 247.9

3. Isotonic specific volume (90.2K ): 667.0

4. Surface tension (dyne/cm): 52.3

5. Polarizability (10-24cm3): 33.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 6

6. Topological molecular polar surface area (TPSA): 83.1

7. Number of heavy atoms: 22

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 chemical bond configuration Number of centers: 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 with argon gas and stored below 0℃.

Synthesis method

Prepared from isonicotinic hydrazide as raw material.

Purpose

Ammonia oxidase (MAO) inhibitor. Medicine (antidepressants).

This product is a monoamine oxidase inhibitor with the same effects, clinical uses and adverse reactions as phenelzine. Used to treat various forms of depression, anxiety, and phobias, as well as for sore throats.

salicylaldehyde oxime

Structural formula

Business number	027Z
Molecular formula	C7H7NO2
Molecular weight	137.14
label	salicylaldehyde oxime, 2-Hydroxybenzaldehyde oxime, salicylaldoxime, Benzaldehyde, 2-hydroxybenzaldehyde oxime, 2-hydroxybenzaldoxime, Reagent

Numbering system

CAS number:94-67-7

MDL number:MFCD00002120

EINECS number:202-353-8

RTECS number:VN5775000

BRN number:1859881

PubChem number:24888183

Physical property data

1. Properties: White prismatic crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 57

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

6. Boiling point (ºC, 10mmHg): 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 (mmHg, 85ºC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in alcohol, ether, benzene and dilute hydrochloric acid, soluble in In hot water, slightly soluble in cold water, insoluble in petroleum ether.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 400mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 37.01

2. Molar volume (cm³/mol): 115.8

3. Isotonic specific volume (90.2K ): 300.9

4. Surface tension (dyne/cm): 45.5

5. Polarizability (10-24cm3): 14.67

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.4

2. Number of hydrogen bond donors: 2

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): 49.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 226

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 1

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

Avoid contact with oxides and acidic substances.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

1. Dissolve salicylaldehyde in sodium hydroxide solution and add hydroxylamine hydrochloride. The mixture was heated on a water bath for half an hour and made neutral with glacial acetic acid. Cool in an ice bath and precipitate salicylaldehyde oxime. After recrystallization from benzene, and then recrystallization from petroleum ether containing a small amount of benzene, the finished product is obtained.

Purpose

1. Organic sensitive reagent for photometric determination of copper (II), iron (III), molybdenum (VI), and nickel (II). Precipitating agent or extraction separation agent for copper, nickel, lead, palladium, cadmium, mercury, bismuth, vanadium, osmium/gold/uranium/iron/cobalt, manganese, zinc, etc.

2-propylcyclohexanone

Structural formula

Business number	027Y
Molecular formula	C9H16O
Molecular weight	140.22
label	None

Numbering system

CAS number:94-65-5

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.91

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 198

6. Boiling point (ºC, 10mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º ): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 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: 41.76

2. Molar volume (cm³/mol): 157.0

3. Isotonic specific volume (90.2K ): 364.0

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10-24cm3): 16.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 118

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

None

Storage method

None

Synthesis method

None

Purpose

None

Procaine hydrochloride

Structural formula

Business number	014E
Molecular formula	C13H21N2O2Cl
Molecular weight	272.78
label	4-Aminobenzoic acid-2-(diethylamino)ethyl ester monohydrochloride, 2-Diethylaminoethyl p-aminobenzoate hydrochloride, 2-Diethylaminoethyl 4-aminobenzoate hydrochloride, 2-(Diethylamino)ethyl p-aminobenzoate monohydrochloride, Procain Hydrochloride, Procaine hydrochloride, H2NC6H4CO2CH2CH2N(C2H5)2·HCl

Numbering system

CAS number:51-05-8

MDL number:MFCD00013000

EINECS number:200-077-2

RTECS number:DG2275000

BRN number:3917802

PubChem number:24278665

Physical property data

1. Properties: Colorless monoclinic or triclinic hexagonal flaky crystals. Odorless. Has a numbing smell. Stable in air. It easily turns yellow when exposed to light.

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

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

4. Melting point (ºC): 153～156

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 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

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: 1g product dissolves in 1ml of water, 30ml ethanol. Slightly soluble in chloroform, almost insoluble in ether. The pH of 0.1mol/L aqueous solution is 6.0. The aqueous solution can be boiled for sterilization.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: Not available

2. Molar volume (cm³/mol): Not available

3. Isotonic specific volume ( 90.2K): Not available

4. Surface layout� (dyne/cm): Not available

5. Polarizability (10-24cm3): Not available

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 55.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 222

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Pharmaceuticals. Local anesthetic.