PU Technology – Page 54

dihydroxyacetone

Structural formula

Business number	02AU
Molecular formula	C3H6O3
Molecular weight	90.08
label	1,3-dihydroxy-2-propanone, Propane-1,3-diol-2-one, 1,3-Dihydroxy-2-propanon, 1,3-Dihydroxydimethylketone

Numbering system

CAS number:96-26-4

MDL number:None

EINECS number:202-494-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Appearance: White powdery crystal with sweet taste

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 75-80

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

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 Determined

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

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

19. Solubility: Easily soluble in organic solvents such as water, ethanol, ether and acetone

Toxicological data

1. Acute toxicity: Rat oral LDLo: 80mg/kg; Rat intraperitoneal LD50: 8750mg/kg; Rabbit intraperitoneal LD: >8mg/kg;

2. Mutagenicity

Mutation of Salmonella typhimurium: 100μg/plate;

Mutation of Salmonella typhimurium: 1mg/plate;

E. coli mutation: 3300μmol/L;

DNA repair of Bacillus subtilis: 2ppm

Ecological data

None

Molecular structure data

1. Molar refractive index: 19.04

2. Molar volume (cm³/mol): 70.1

3. Isotonic specific volume (90.2K ): 190.0

4. Surface tension (dyne/cm): 53.7

5. Polarizability (10-24cm3): 7.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5.��Number of isomers: 3

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 44

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 number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Used in organic synthesis, biochemical research, substrate for galactose oxidase, and artificial tanning agent.

N-(3-hydroxy-2-naphthoyl)p-chloroaniline

Structural formula

Business number	0257
Molecular formula	C17H12ClNO2
Molecular weight	297.74
label	N-(3-hydroxy-2-naphthoyl)p-chloroaniline, DaitoGrounderE

Numbering system

CAS number:92-78-4

MDL number:MFCD00021639

EINECS number:202-189-7

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: light beige powder

2. Density (g/mL,25/4℃)： Undetermined

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

4. Melting point (ºC):258 -259℃

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

6. Boiling point (ºC, 94.7kpa): Undetermined

7. Refractive Index: Undetermined

8. Flash Point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

12. Saturation vapor pressure (kPa,60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: soluble in o-dichlorobenzene, insoluble in water and sodium carbonate solution. It is yellow in sodium hydroxide solution.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 85.44

2. Molar volume (m³/mol）：212.8

3. isotonic specific volume (90.2K):601.6

4. Surface Tension (dyne/cm):63.8

5. Polarizability（10^-24cm³): 33.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.8

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: 9

6. Topological molecule polar surface area 49.3

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 368

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 place.

Synthesis method

With2,3-Acid and p-chloroaniline are the basic raw materials,2,3-The acid is salted with sodium carbonate and chlorobenzene, and after dehydration, in the presence of phosphorus trichloride Condensate with p-chloroaniline, neutralize with sodium carbonate, steam out chlorobenzene, then filter and dry to obtain the finished product. The finished product is obtained after drying. Product requirements: naphthol content ≥95%, the content of insoluble matter in the alkali solution ≤1.0%,2,3-Acid content≤1.0%, initial melting point of dry product ≥260℃ .

Purpose

It is mainly used as a primer for cotton fabric dyeing and printing, and can also be used as an intermediate for organic pigments. It is used as a primer for cotton fiber dyeing and printing, and as an intermediate for lake pigments.

(±)-3-chloro-1,2-propanediol

Structural formula

Business number	02AT
Molecular formula	C3H7ClO2
Molecular weight	110.54
label	α-chloropropanediol, α-Chloroglycerol, α-chloroglycerin, α-Chlorohydrin, α-Glycerol chlorohydrin, α-Monochlorohydrin, Solvents for cellulose acetate, etc., dye intermediates, alcohol compounds

Numbering system

CAS number:96-24-2

MDL number:MFCD00004712

EINECS number:202-492-4

RTECS number:TY4025000

BRN number:635684

PubChem number:24892264

Physical property data

1. Properties: colorless liquid, which gradually turns into a slightly greenish yellow liquid with a pleasant smell after being placed.

2. Relative density (g/mL, 20/4℃): 1.3204

3. Boiling point (ºC, decomposition): 213

4. Boiling point (ºC, 1.466kpa): 116

5. Melting point (ºC): -40

6. Refractive index (n20ºC): 1.4809

7. Viscosity (mPa·s, 20ºC): 159

8. Flash point (ºC, opening): 137.8

9. Heat of combustion (KJ/mol, 20ºC): 1680.6

10. Vapor pressure (kPa, 141ºC): 5.33

11. Vapor pressure (kPa, 113ºC): 1.33

12. Vapor pressure (kPa, 83ºC): 0.133

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -525.3

14. Solubility: soluble in water , ethanol, ether and acetone. Slightly soluble in toluene, insoluble in benzene, petroleum ether and carbon tetrachloride.

Toxicological data

1. Acute toxicity: Rat oral LD50: 150mg/kg, mouse oral LD50: 150mg/kg, rat inhalation MLC is 125mg/m3

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 23.82

2. Molar volume (cm³/mol): 84.8

3. Isotonic specific volume (90.2K ): 220.7

4. Surface tension (dyne/cm): 45.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 9.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Rotatable chemical bondsNumber: 2

5. Number of tautomers: None

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid exposure to light, moist air, and contact with strong oxidants and strong alkali. It is hygroscopic and will gradually turn yellow when exposed to light or left for a long time. Gradually decomposes into acid when exposed to moisture for a long time.

Chemical properties: 3-chloro-1,2-propanediol partially decomposes when heated to 140~142°C. Oxidation with concentrated nitric acid produces 3-chlorolactic acid. Oxidation with potassium periodate in dilute nitric acid solution produces chloroacetaldehyde. 3-Chloro-1,2-propanediol is dehydrochlorinated to form glycidol. When refluxing with water for a long time, it gradually hydrolyzes to form glycerin. Under the action of alkoxy metal compounds equivalent to primary alcohols, glycerol-α-alkyl ether is generated.

2. Exist in smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from chlorination of glycerin. Add glycerol and acetic acid to the reaction pot, stir and heat to 90-95°C, and pass dry hydrogen chloride gas until the weight of the reaction solution increases to 150% (theoretical value), which is the end point. Distill under reduced pressure to obtain crude product. Fractionate again and collect the 128-132°C (1.33-2.67kPa) fraction to obtain 3-chloro-1,2-propanediol.

2. From epichlorohydrin Derived from hydrolysis. Add epichlorohydrin into the reaction pot, stir, add dilute sulfuric acid to make the reaction solution acidic, raise the temperature, reflux for 1 hour, and distill the product under reduced pressure to obtain the finished product. Raw material consumption quota: epichlorohydrin (>95%) 1200kg/t, sulfuric acid 3kg/t.

Refining method: Refined by vacuum distillation .

3. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, dropping funnel, and reflux condenser, add 120 mL of water and 1 mL of concentrated sulfuric acid, add to 80°C, and slowly add epichlorohydrin ^① (2) 120g (1.3mol), after adding, continue to stir the reaction at 90°C for 1.5h to complete the reaction. Concentrate under reduced pressure to remove the water, and finally collect the fraction at 137-140°C/2.4kPa to obtain 100g of 3-chloro-1,2-propanediol, with a yield of 70%. Note: ① The hydrolysis of epichlorohydrin is an exothermic reaction, and the dripping speed should not be too fast, otherwise the reactants will rush out of the reaction bottle due to violent reactions. ^[1]

Purpose

It is used in organic synthesis, as an intermediate for drugs, as a solvent for cellulose acetate, etc., and for the preparation of plasticizers, surfactants, dyes, drugs, and glycerin derivatives. In addition, it can also be used to lower the freezing point of yellow explosives.

3,4-diaminopyridine

Structural formula

Business number	016P
Molecular formula	C5H7N3
Molecular weight	109.13
label	None

Numbering system

CAS number:54-96-6

MDL number:MFCD00006401

EINECS number:200-220-9

RTECS number:US7600000

BRN number:110232

PubChem number:24894084

Physical property data

1. Character:Colorless needle-like crystals. Sensitive to air.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 218~219 -font-kerning: 0pt”>

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

6. Boiling point (ºC, 1.60kPa): 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:Easily soluble in water and ethanol, slightly soluble in ether.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 20mg/kg; mouse subcutaneous LD50: 35mg/kg; mouse intravenousLD50: 13mg/kg; wild birds LD50: 75mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 32.81

2. Molar volume (m³/mol）：87.2

3. isotonic specific volume (90.2K):253.0

4. Surface Tension (dyne/cm):70.9

5. Polarizability（10^-24cm³):13.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 6

6. Topological molecule polar surface area 64.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored with argon gas.

Synthesis method

None

Purpose

Organic synthesis.

Pentylenetetrazole

Structural formula

Business number	016N
Molecular formula	C6H10N4
Molecular weight	138.17
label	1,5-pentamethylenetetrazole, α,β-Cyclopentamethylenetetrazole, 1,5-Pentamethylenetetrazole, 6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine, Metrazole, Pentylenetetrazole

Numbering system

CAS number:54-95-5

MDL number:MFCD00005939

EINECS number:200-219-3

RTECS number:XF8225000

BRN number:135492

PubChem number:24278643

Physical property data

1. Character:White crystal. Odorless. Slightly spicy and bitter taste. Sexually stable.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 57~60

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

6. Boiling point (ºC, 1.60kPa): 194

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/Logarial value of partition coefficient for water: undetermined

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

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

19. Solubility:Easily soluble in water and ethanol, soluble in ether, chloroform and carbon tetrachloride. Aqueous solutions are neutral to litmus.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 38.21

2. Molar volume (m³/mol): 96.8

3. isotonic specific volume (90.2K):269.8

4. Surface Tension (dyne/cm):60.2

5. Polarizability（10^-24cm³):15.14

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 43.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 116

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

Prepared by reacting cyclohexanone and hydrazoic acid

Purpose

cardiotonic. Biochemical research.
can be used for acute infectious diseases, anesthetics and Respiratory depression and acute circulatory failure caused by biturin poisoning. It can be used as a central stimulant (for human or veterinary use ). Preparations include injections.

1,3-Dichloro-2-propanol

Structural formula

Business number	02AS
Molecular formula	C3H6Cl2O
Molecular weight	128.99
label	α,γ-dichloroglycerol, CH2ClCH(OH)CH2Cl, Glycerol-α,γ-dichlorohydrin, sym-Dichloroisopropyl alcohol, Dichlorohydroxypropane, Solvents for nitrocellulose spray paints, paints and varnishes, celluloid adhesive

Numbering system

CAS number:96-23-1

MDL number:MFCD00000951

EINECS number:202-491-9

RTECS number:UB1400000

BRN number:1732063

PubChem number:24862332

Physical property data

1. Properties: Colorless and transparent liquid with ether smell.

2. Density (g/mL, 25/4℃): 1.3587

3. Relative vapor density (g/mL, air=1): 4.45

4. Melting point (ºC): -4

5. Boiling point (ºC, normal pressure): 176

6. Refractive index (n20ºC): 1.4837

7. Flash point (ºC): 73.9

8. Vapor pressure (kPa, 28ºC): 0.13

9. Solubility: 11% dissolved in water at 19℃. Miscible with alcohol and ether. Soluble in vegetable oils and most organic solvents.

10. Relative density (20℃, 4℃): 1.3638

11. Refractive index at room temperature (n²⁵): 1.4817

12. The liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -385.3

Toxicological data

1. Skin/eye irritation: Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 110mg/kg; rat inhalation LCLo: 125ppm/4H; mouse oral LD50: 25mg/kg; rabbit skin contact LD50: 800μL/ kg;

3. Chronic toxicity/carcinogenicity: Rat oral TDLo: 4550mg/kg/2Y-C;

4. Mutagenicity: Microbial Salmonella typhimurium mutation: 1 μmol/plate; E. coli mutation: 30 μmol/tube;

Hamster lungs Sister chromosome exchange: 250μmol/L;

5. It is a moderately toxic species and can easily invade the body through the respiratory tract and skin. Acute poisoning may occurDizziness, drunkenness, and drowsiness. A few hours later, epigastric pain, vomiting, increased body temperature, confusion, and decreased urine output occurred. Symptoms such as nasal and oral mucosa and subcutaneous bleeding, mild yellowing of the skin all over the body, fast and thin pulse, and drop in blood pressure may subsequently occur. TJ 36-79 stipulates that the maximum allowable concentration in workshop air is 5 mg/m3.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 27.13

2. Molar volume (cm³/mol): 98.7

3. Isotonic specific volume (90.2K ): 242.5

4. Surface tension (dyne/cm): 36.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.75

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

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 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28

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 strong acids, strong oxidants, strong reducing agents, acid chlorides, and acid anhydrides. In case of fire, it produces highly toxic phosgene. It is highly hygroscopic and releases hydrogen chloride quickly when it encounters water. Non-corrosive to metals when dry.

Chemical properties: 1,3-dichloro-2-propanol rapidly removes hydrogen chloride in alkaline solution to generate 3-chloro-1,2-epoxypropane. Oxidation with sodium dichromate and sulfuric acid produces α, α′-dichloroacetone. Oxidation with concentrated sulfuric acid produces chloroacetic acid. Heating in excess ethanol and sodium hydroxide solution produces 1,3-diethoxy-2-propanol.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the reaction of propylene chloride and hypochlorous acid.

2. Obtained from the reaction of glycerol and hydrogen chloride in the presence of glacial acetic acid. Raw material consumption quota: glycerol 796kg/t, hydrogen chloride 781.2kg/t, glacial acetic acid 66.2kg/t.

Refining method: vacuum distillation and refining.

3. Preparation method:

Add 90% glycerol (2) 500g (4.9mol) and 10g acetic acid into the weighed reaction bottle, install a vent tube deep into the bottom of the bottle, heat the oil bath, and control the temperature of the oil bath to 100 ~110℃. Dry hydrogen chloride gas (prepared by the reaction of ammonium chloride and sulfuric acid) is introduced. Hydrogen chloride gas is absorbed quickly at the beginning, and gradually slows down over time. When the mass increases by about 440g, stop flowing hydrogen chloride gas. After cooling, the hydrogen chloride is extracted under reduced pressure. Slowly add solid sodium carbonate to neutralize the acid in the reaction system until it becomes weakly alkaline. Water can be added appropriately to facilitate the reaction with sodium carbonate, about 200mL of water. The water layer was separated, and then distilled under reduced pressure to collect the fraction below 68°C/1.65kPa (about 110g) and the fraction between 68 and 75/1.65kPa (about 385g). The water in the first fraction is removed and re-distilled, and the 68-75/1.65kPa fraction is collected to obtain about 50g of product. The product of this fraction was re-distilled, and the fraction of 70~73/1.65kPa was collected to obtain 350g of 1,3-dichloro-2-propanol ^①(1), with a yield of 55%. Note: ① 1,3-dichloro-2-propanol can also be prepared by reacting allyl chloride and hypochlorous acid. The reaction formula is as follows. [1]

Purpose

Used in the synthesis of the antiviral drug ganciclovir, used as a solvent for cellulose acetate and ethyl fiber, and also used in the manufacture of epoxy resin, ion exchange resin, etc. Used as solvent for nitrocellulose spray paint, paint, varnish, and celluloid adhesive. Also used to prepare ion exchange resin and 3-chloro-1,2-epoxypropane, etc.

N-(3-hydroxy-2-naphthoyl)aniline

Structural formula

Business number	0256
Molecular formula	C17H13NO2
Molecular weight	263.29
label	Naphthol AS, Ice dye coupling component 2, Naphthol AS, Ice stain phenol AS, Naphto AS, 3-Hydroxy-N-phenyl-2-naphthalenecarboxamide

Numbering system

CAS number:92-77-3

MDL number:MFCD00004096

EINECS number:202-188-1

RTECS number:202-188-1

BRN number:1842678

PubChem number:24853271

Physical property data

1. Character: Beige or reddish powder

2. Density (g/mL,25/4℃)： Undetermined

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

4. Melting point (ºC):247 -250

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 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 the partition coefficient of water: undetermined

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

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

19. Solubility: Insoluble in water and sodium carbonate solution, yellow in sodium hydroxide solution, slightly soluble in ethanol, soluble in hot nitrobenzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 80.55

2. Molar volume (m³/mol）：200.8

3. Isotonic specific volume (90.2K):565.7

4. Surface Tension (dyne/cm):62.9

5. Polarizability（10^-24cm³):31.93

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: 9

6. Topological molecule polar surface area 49.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 338

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 place.

Synthesis method

By2,3Acid and aniline are condensed in the presence of phosphorus trichloride and chlorobenzene, and then the chlorobenzene is distilled out. Raw material consumption(kg/t)2,3Acid (100%) 780aniline (99%) 400Phosphorus trichloride (100%) 235Chlorobenzene (98%） 220Soda ash ( 98%) 210

Purpose

Widely used as a primer for dyeing and printing cotton fiber fabrics, such as with yellow base GCCouple is yellow, With orange baseGCCoupling It is orange, with a bright red baseRCor red baseKBCoupled to red, with the big red baseG Coupled to the red color of the national flag, and the blue base VBor blue base BBCoupled to blue, with red baseRCCoupled with sauce red, and maroon red baseGBCcoupled with jujube Red. Can also be used to make fast pigment dyes and organic pigments.

3-pentanone

Structural formula

Business number	02AR
Molecular formula	C5H10O
Molecular weight	86
label	dimethylacetone, diethyl ketone, Diethyl ketone, Dimethylacetone, Propione, aliphatic compounds

Numbering system

CAS number:96-22-0

MDL number:MFCD00009320

EINECS number:202-490-3

RTECS number:SA8050000

BRN number:635749

PubChem number:24856370

Physical property data

1. Properties: colorless liquid with acetone odor. ^[1]

2. Melting point (℃): -42~-39^[2]

3. Boiling point ( ℃): 102^[3]

4. Relative density (water=1): 0.81^[4]

5 .Relative vapor density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 3.49 (20℃)^[6] sup>

7. Heat of combustion (kJ/mol): -3100.2^[7]

8. Critical temperature (℃): 288.3^[8]

9. Critical pressure (MPa): 3.729^[9]

10. Octanol/water partition coefficient: 0.99 ^[10]

11. Flash point (℃): 13 (OC) ^[11]

12. Ignition Temperature (℃): 452^[12]

13. Explosion limit (%): 3^[13]

14 .Lower explosion limit (%): 1.6^[14]

15. Solubility: slightly soluble in water, miscible in ethanol and ether, soluble in acetone. ^[15]

16. Heat of evaporation (KJ/mol): 33.75

17. Heat of fusion (KJ/mol): 11.60

18. Heat of formation (KJ/mol): 258.8

19. Specific heat capacity (KJ/(kg·K), 25ºC, constant pressure): 2.22

20. Heat Conductivity (W/(m·K), 20ºC): 0.14235

21. Volume expansion coefficient (K^-1): 0.00113

22. Critical density (g·cm^-3): 0.26

23. Critical volume (cm³·mol^-1 ): 331

24. Critical compression factor: 0.264

25. Eccentricity factor: 0.350

26. Solubility parameter (J·cm^{– 3})^0.5: 18.260

27. van der Waals area (cm²·mol^-1 ): 8.540×10⁹

28. van der Waals volume (cm³·mol^-1): 59.500

29. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3138.75

30. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -257.95

31. Gas phase standard entropy (J·mol^-1·K^-1): 370.10

32. Gas phase standard formation free energy (kJ·mol^-1): -134.3

33. Gas phase standard hot melt ( J·mol^-1·K^-1): 129.87

34. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3100.19

35. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -296.51

36. Liquid phase standard entropy (J·mol^-1·K^-1): 266.01

37. Liquid phase standard free energy of formation ( kJ·mol^-1): -142.09

38. Liquid phase standard hot melt (J·mol^-1·K^-1)：190.9

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 410mg, severity of reaction: mild.

Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 100mg/24H, severity of reaction: moderate.

2. Acute toxicity: rat oral LD50: 2140mg/kg; rat inhalation LCLo: 8000ppm/4H; rat abdominal LDLo: 1250mg/kg; mouse oral LD50: 3100mg/ kg; mouse intravenous LD50: 513mg/kg; rabbit skin contact LD50: 20mL/kg;

3. Mutagenicity

Yeast gene conversion and mitotic recombination experiments: 14800ppm ;

Yeast sex chromosome loss and non-disjunction experiment: 14800ppm;

4. The olfactory threshold concentration is 33mg/m3. The maximum allowable concentration in the workplace is 705mg/m3 (USA).

5. Acute toxicity ^[16] LD50: 2140mg/kg (rat oral); 20000mg/kg (rabbit transdermal)

6. Irritation ^[17]

Rabbit transdermal: 500mg (24h), mild irritation.

Rabbit eye: 50mg, moderate irritation.

7. Subacute and chronic toxicity ^[18] Rats ingested 250mg or 454mg/(kg·d) through drinking water, a total of 13 Months later, no other abnormal reactions were seen except for a slight weight loss.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[19] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 8d (theoretical).

Molecular structure data

1. Molar refractive index: 25.24

2. Molar volume (cm³/mol): 108.1

3. Isotonic specific volume (90.2K ): 236.1

4. Surface tension (dyne/cm): 22.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.00

Compute chemical data

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

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: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 41.9

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. Stability^[20] Stable

2. Incompatible substances ^[21] Strong oxidants, strong reducing agents, strong bases

3. Polymerization hazards^[22] No aggregation

Storage method

Storage Precautions^[23] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents 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

1. Obtained from the oxidation of 3-pentanol. The oxidation reaction is carried out at 90°C, filtered after the reaction, and then fractionated to collect the 101-104°C fraction, which is the finished product.

2. Its preparation method is: It is obtained by oxidation of 3-pentanol. It is commonly used to oxidize sodium dichromate in the presence of sulfuric acid. The oxidation temperature is 90°C. After the reaction is completed, the finished product is obtained by distillation.

Refining method: dry with barium oxide or calcium sulfate and then distill. You can also use calcium chloride to reflux for 2 hours, add fresh calcium chloride and leave it overnight, filter and then distill. High-purity 3-pentanone can be distilled in a distillation tower with a theoretical plate number of 100 at 93.33KPa and a reflux ratio of 100:1. The distillate is crystallized step by step, and calcium hydroxide is added for redistillation. The purity can be Up to 99.95%±0.01%.

3. Preparation method:

Preparation of manganese carbonate-pumice catalyst: Dissolve 70g manganese chloride tetrahydrate (0.35mol) in 100mL water, slowly add 38g anhydrous sodium carbonate (0.35mol) dissolved in 120mL water while stirring The solution. Filter the generated manganese carbonate precipitate and wash thoroughly with water. Transfer the solid matter to a large evaporating dish and add appropriate amount of water to make it viscous. Add an appropriate amount of pumice (4 to 8 mesh) and stir to make most of the sticky substance adhere to the pumice. 2-Pentanone (1): Heat the above catalyst in a heating tube at 360-400°C for 8 hours under nitrogen protection to convert manganese carbonate into manganese oxide. At 350～400℃��740g (10mL) of re-distilled propionic acid (2) was added dropwise to the catalyst from the dropping funnel at a rate of about 30 drops/min. It takes about 48 to 72 hours to complete the addition. The distilled liquid separated into two layers. The organic layer was separated, the aqueous layer was saturated with solid potassium carbonate, and the organic layer was separated. The organic layers were combined and treated with solid potassium carbonate to remove possible acid and water. Filter, fractionate, and collect the fractions at 101 to 103°C to obtain 250 g of 3-pentanone (1). The yield is 29%. ^[25]

Purpose

Used in medicine and organic synthesis. ^[24]

sodium nicotinate

Structural formula

Business number	016M
Molecular formula	C6H4NNaO2
Molecular weight	145.1
label	Pyridine-3-carboxylic acid sodium salt, 1,1-Dimethyl-4-phenylpiperazine sulfonate, DMPP

Numbering system

CAS number:54-86-4

MDL number:MFCD00064352

EINECS number:200-215-1

RTECS number:QT2060000

BRN number:None

PubChem number:24850330

Physical property data

None

Toxicological data

1. Acute toxicity: rat subcutaneous LD50: 5mg/kg; mouse subcutaneous LDLo: 3mg/kg; mouse intravenous LD50: 2900mg/kg 2. Reproductive toxicity: male mouse oral TDLo: 30mg/kg, 9-18 days later conception

Ecological data

None

Molecular structure data

1. Molar refractive index: 38.21

2. Molar volume (cm³/mol): 96.8

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 60.2

5. Polarizability (10-24cm3): 15.14

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 50.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 114

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: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

1,3-dibromo-2-propanol

Structural formula

Business number	02AQ
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	1,3-dibromoisopropanol, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-isopropylalcohol, Multifunctional solvents, Raw materials for organic synthesis

Numbering system

CAS number:96-21-9

MDL number:MFCD00000216

EINECS number:202-489-8

RTECS number:UB0200000

BRN number:None

PubChem number:24863033

Physical property data

1. Properties: colorless oily liquid with special odor.

2. Density (g/mL, 25/4℃): 2.1202

3. Boiling point (ºC, normal pressure): 219 (partially decomposed)

4. Boiling point (ºC, 5kPa): 124

5. Boiling point (ºC, 0.9kPa): 82~83

6. Refractive index (25ºC): 1.5495

7. Flash point (ºC): 46

8. Solubility: soluble in alcohol and ether, insoluble in water.

9. Relative density (20℃, 4℃): 2.1364

10. Refractive index at room temperature (n²⁰): 1.5531

Toxicological data

1. Acute toxicity: Mouse intraperitoneal LD50: 150mg/kg;

2. Mutagenicity: Microbial Salmonella typhimurium mutation: 100μmol/plate; Cellular DNA inhibition: 1600μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

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

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 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 28

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 stereocentersNumber of � bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Irritating. It will oxidize and turn yellow if left in the air for a long time.

Storage method

None

Synthesis method

Obtained from the reaction of glycerol with red phosphorus and bromine. Mix glycerol and red phosphorus evenly, add bromine dropwise while stirring, and cause an exothermic reaction with a temperature of about 80°C. After adding the bromine, leave it overnight and distill under reduced pressure. The distillate is washed twice with 10% sea wave, dried with anhydrous sodium carbonate, filtered off the desiccant and then fractionated. The 110-112°C (2.66kPa) fraction is collected. Finished product.

Purpose

Used as solvent and organic synthesis intermediate.