PU Technology – Page 72

5-bromouracil

Structural formula

Business number	014K
Molecular formula	C4H3BrN2O2
Molecular weight	190.99
label	5-Bromo-2,4(1H,3H)pyrimidinedione, 5-bromouracil, 5-bromoouracil, 5-bromo-2,4-dihydroxypyrimidine, 5-bromo by snow, 5-Bromo-2,4-dihydroxypyrimidine, Uracil, 5-bromo- (VAN 8CI), 5-Bromo-2,4(1H,3H)-pyrimidinedione

Numbering system

CAS number:51-20-7

MDL number:MFCD00006017

EINECS number:200-084-0

RTECS number:YQ9060000

BRN number:127176

PubChem number:24851231

Physical property data

1. Properties: White crystalline powder.

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

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

4. Melting point (ºC): 293

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: Slightly soluble in water.

Toxicological data

1. Acute toxicity: rat abdominal LD50: 1700mg/kg; mouse abdominal LD50: 1400ma/kg; 2. Other multi-dose toxicity: dog oral TDLo: 5mg/kg/2W-I3, mutagenicity: mutation microorganismsTEST system : Bacteria – Salmonella typhimurium: 300mg/L mutated microorganismsTEST system: Bacteria – Escherichia coli: 10mg/L; DNA inhibitionTEST system: bacteria – Bacillus subtilis: 25mg/L; mutated microorganismsTEST system: bacteria – Klebsiella pneumoniae : 1mg/L; Mutated microorganismsTEST System: Microorganisms – not otherwise specified: 50mgL; Loss and non-disjunction of sex chromosomes: 1mg/L; Cytogenetic analysis: 10mg

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.78

2. Molar volume (cm³/mol): 97.1

3. Isotonic specific volume (90.2K ): 264.1

4. Surface tension (dyne/cm): 54.6

5. Polarizability (10-24cm3): 12.99

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: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 58.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 199

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 kept sealed.

Synthesis method

Suspend L-alanine in a dioxane solution, perform an acylation reaction with tert-butoxycarbonyl azide to obtain a crude product, and then refine it by recrystallization.

Purpose

Used as a mutagen.

4-Chloro-2-methylphenoxyacetic acid

Structural formula

Business number	0284
Molecular formula	C9H9ClO3
Molecular weight	200
label	2-Methyl-4-chlorophenoxyacetic acid, 2methyl 4 chlorine, 2-Methyl-4-chloro, Agroxon, Chwastox, Emcepan, herbicide

Numbering system

CAS number:94-74-6

MDL number:MFCD00004306

EINECS number:202-360-6

RTECS number:AG1575000

BRN number:2051752

PubChem number:24855166

Physical property data

1. Properties: Colorless and odorless crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 118～119

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 2

9. Specific rotation (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) distribution coefficient: Undetermined

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

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

19. Solubility: Hardly soluble in water, easily soluble in most organic solvents.

Toxicological data

1. Irritation: Rabbit transdermal: 500mg, mild irritation.

2. Acute toxicity: rat oral LD50: 700mg/kg

Mouse oral LD5O: 550mg/kg

Rabbit transdermal LD5O: 1000mg /kg

Rabbit acute percutaneous LD5O: 2000mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 48.77

2. Molar volume (cm³/mol): 157.1

3. Isotonic specific volume (90.2K ): 400.8

4. Surface tension (dyne/cm): 42.3

5. Polarizability (10-24cm3): 19.33

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 molecules Polar surface area 46.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 184

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. 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

1. Obtained from o-cresol through condensation, acidification and chlorination. Put 26.24kg of o-cresol, 13.9kg of water, and 27.37kg of 35% sodium hydroxide solution into the condensation pot, stir and blend below 70°C to form o-cresol sodium salt. In 21.88kg chloroacetic acid and 41.66kg water, slowly add 26.56kg of 35% sodium hydroxide solution below 25°C to make the pH value 5-6, and acidify at 60°C for 20 minutes. The reactants are heated to 90-95°C in a dephenolization tank and dephenolized by hot steam. Then chlorine at pH 1-2, 60-65°C. After cooling, filtering and washing with water, 2-methyl-4-chlorine is obtained. The original drug, 2-methyl-4-sodium chloride, is dark brown powder. According to HG 2-1460-82, the active ingredient content is ≥56.0%. Raw material consumption quota: o-cresol 730kg/t, liquid chlorine 600kg/t, chloroacetic acid 740kg/t, liquid alkali 3000kg/t, hydrochloric acid (30%) 180kg/t.

2. The production methods of 2-methyl-4-chloride can be summarized as condensation first and then chlorination and first chlorination then condensation. Both methods have their own advantages and disadvantages. The production principle of condensation first and then chlorination is as follows.
Condensation: React at 100~105℃ for 1 hour, and the condensation reaction is completed.

Add hydrochloric acid to adjust the pH value to about 5 for acidification. Carry out dephenolization treatment at 90~95℃.

Chlorination and hydrochloric acid to adjust the pH value 1 to 2 , pass chlorine at about 60°C for chlorination, and after reaching the end point, cool, filter, and wash with water to obtain 2-methyl-4 chlorine.
Salt formation Since 2-methyl-4 chlorine has low water solubility, it is difficult to directly use it for weeding in farmland. In industry, it is often formulated into sodium salt, ammonium salt or ester.

3.Sodium o-cresol is prepared from the reaction of o-cresol, water and liquid alkali. In addition, dissolve chloroacetic acid in water and slowly add liquid caustic soda at room temperature to form a sodium chloroacetate solution. Then slowly add the prepared sodium chloroacetate aqueous solution to the sodium o-cresol solution to perform a condensation reaction. After treatment, add hydrochloric acid for chlorination. After cooling, filtering, and washing with water, 2-methyl-4-chloride is obtained. The product is 2-methyl-4-chloride sodium salt, which is processed into aqueous solution.

Purpose

1. Used as agricultural herbicide.

2.Hormone-type selective herbicide. It can destroy the metabolism of plants, causing them to deform, become swollen, crack, moldy and die. It is suitable for eliminating weeds in grass crops, such as small grains, rice, peas, and lawns, and controlling a variety ofannual and perennial dicotyledonous broad-leaf weeds and some single weeds. For leaf weeds, the dosage is 0.28~2.25kg (active ingredient)/hm2 (1hm2=104m2). It is also effective in killing broadleaf grass and three-edge grass. This product has a great impact on broad-leaf crops such as cotton, soybeans, melons and vegetables, and will die after spraying. Cannot be mixed with acidic pesticides.

o-Ethoxyphenol

Structural formula

Business number	0283
Molecular formula	C8H10O2
Molecular weight	138.17
label	o-Ethoxyphenol, o-Hydroxyphenylacetate, 2-Ethoxyphenol, 2-Hydroxyphenylacetate, Pyrocatechol monoethyl ether, 2-Ethoxyphenol, C2H5OC6H4OH

Numbering system

CAS number:94-71-3

MDL number:MFCD00002187

EINECS number:202-358-5

RTECS number:None

BRN number:1100453

PubChem number:24849793

Physical property data

1. Properties: colorless to light yellow transparent liquid

2. Density (g/mL, 25℃): 1.09

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

4. Melting point (ºC): 28~29

5. Boiling point (ºC, normal pressure): 216~217

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: 1.528-1.53

8. Flash point (ºC): 91

9. Specific optical rotation (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

1. Acute toxicity: Rat oral LD50: 665mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.44

2. Molar volume (cm³/mol): 128.3

3. Isotonic specific volume (90.2K ): 318.7

4. Surface tension (dyne/cm): 38.0

5. Polarizability (10-24cm3): 15.63

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 29.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 93.3

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

Avoid contact with oxides.

Storage method

Stored 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 monoethylation method is produced by monoethylation of catechol and ethanol.

2. Ethyl chloride monoethylation method is produced by monoethylation of catechol with ethyl chloride.

3. O-nitrophenol method: Using o-nitrophenol and bromoethane as raw materials, benzyltriethylammonium bromide as a phase transfer catalyst, react at 80°C for 3~4 hours to produce The yield of o-nitrophenylethyl ether is 90%; then through sodium sulfide reduction, sodium nitrite-hydrochloric acid diazotization, acidic hydrolysis, etc., o-hydroxyphenylene ether is obtained.

4. Ortho-aminophenylene ether method: o-hydroxyphenylene ether is used as raw material, diazotization with sodium nitrite-sulfuric acid, micro-boiling hydrolysis of copper sulfate, extraction, distillation and other processes to obtain ortho-hydroxyphenylene ether.

Purpose

Used as a raw material for spices and used to synthesize ethyl vanillin, which is used in food, cosmetics and as a raw material for synthetic medicines.

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.