Pu catalyst – Page 69

Grass kills

Structural formula

Business number	028L
Molecular formula	C8H14ClNS2
Molecular weight	223.79
label	Grass kills, Caicao special, Thioallate,Vegedex, herbicide

Numbering system

CAS number:95-06-7

MDL number:MFCD00048530

EINECS number:202-388-9

RTECS number:EZ5075000

BRN number:1772271

PubChem number:24869212

Physical property data

None

Toxicological data

1. Acute toxicity: rat oral LD50: 850mg/kg; rabbit skin contact LD50: 2200mg/kg;

2. Chronic toxicity/carcinogenicity

Large Rat oral TDLo: 6825mg/kg/78W-C; mouse oral TDLo: 59mg/kg/78W-C; rat oral TD: 11mg/kg/78W-I; mouse oral TD: 120mg/kg /78W-I;

1. Mutagenicity

Mutation of Salmonella typhimurium: 10μL/plate;

Mutation of Salmonella typhimurium: 10μg/plate ;

Microbial mutation: 1100μg/plate;

Aspergillus nidulans mutation: 20μL/plate;

DNA inhibition of human lymphocytes: 500mg/L;

DNA inhibition of rat cells: 1mg/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 62.53

2. Molar volume (cm³/mol): 193.0

3. Isotonic specific volume (90.2K ): 496.9

4. Surface tension (dyne/cm): 43.8

5. Polarizability (10-24cm3): 24.79

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 3.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 166

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

L-norepinephrine

Structural formula

Business number	014S
Molecular formula	C8H11NO3
Molecular weight	169.18
label	Norepinephrine, (R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol, (R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol, L-Arterenol, L-Noradrenaline, Levarterenol

Numbering system

CAS number:51-41-2

MDL number:MFCD00025592

EINECS number:200-096-6

RTECS number:DN5950000

BRN number:2804840

PubChem number:24891196

Physical property data

1. Properties: Off-white to brown fine crystals. Sensitive to light and air.

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

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

4. Melting point (ºC): 216.5～218℃ (decomposition)

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): [α]_D²⁵-37.3° (C=5, in 1mol/L hydrochloric acid)

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. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in inorganic acids and alkali, slightly soluble in water, methanol, ethanol and ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 44.63

2. Molar volume (cm³/mol): 121.0

3. Isotonic specific volume (90.2K ): 358.3

4. Surface tension (dyne/cm): 76.7

5. Polarizability (10-24cm3): 17.69

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors:4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 10

6. Topological molecule polar surface area 86.7

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 142

10. Number of isotope atoms :0

11. Determine the number of atomic stereocenters: 1

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

Seal with argon and store at 4℃ to avoid light.

Synthesis method

It can be made from catechol and chloroacetyl chloride to 3,4-dihydroxy-2-chloroacetophenone, and then reacted with ammonia or methenamine.

Purpose

Anti-shock vasoactive drugs. It is mainly used to rescue acute hypotension and shock caused by peripheral vasodilation.

2,5-Diphenyloxazole

Structural formula

Business number	0253
Molecular formula	C15H11NO
Molecular weight	221.25
label	2,5-diphenyl-1,3-oxazepine 2,5-diphenylazole

Numbering system

CAS number:92-71-7

MDL number:MFCD00005306

EINECS number:202-181-3

RTECS number:RP6825000

BRN number:157021

PubChem number:24893888

Physical property data

1. Character:Acicular crystals. Can evaporate slightly with water vapor.

2. Density (g/mL,25/4℃)：1.0940

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

4. Melting point (ºC): 74

5. Boiling point (ºC,Normal pressure):360

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

7. Refractive index:1.6231

8. Flash Point (ºC): ＞150

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 limit (%,V/V): Undetermined

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

19. Solubility:Easily soluble in ethanol and ether, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 65.82

2. Molar volume (m³/mol）：196.0

3. isotonic specific volume (90.2K)：502.1

4. Surface Tension (dyne/cm):43.0

5. Polarizability（10^-24cm³): 26.09

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 231

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

will1gBenzoylaminobenzene Ethyl ketone is dissolved in5mlin sulfuric acid, heated over a water bath2min, pour into water, colorless crystals precipitate. Filter, there is petroleum ether (boiling range50-70℃) recrystallized to get2,5-Diphenyloxazole.

Purpose

Scintillation reagent.

3-Hydroxy-2-naphthoic acid

Structural formula

Business number	0252
Molecular formula	C11H8O3
Molecular weight	188.18
label	2-Naphthol-3-carboxylic acid, 2-Hydroxy-3-naphthoic acid, β-Hydroxynaphthoic acid, 2-Naphthol-3-carboxylic acid, β-Hydroxynaphthoic acid

Numbering system

CAS number:92-70-6

MDL number:MFCD00004103

EINECS number:202-180-8

RTECS number:QL1755000

BRN number:744100

PubChem number:24895525

Physical property data

1. Properties: light yellow crystal.

2. Density (g/mL, 25/4℃): 1.034

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

4. Melting point (ºC): 222～223

5. Crystal phase standard combustion heat (enthalpy) (kJ·mol^-1): -4924.1

6. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -547.8

7. Refractive index: Undetermined

8. Flash point (ºC): >150

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. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Easily soluble in ethanol and ether, soluble in benzene, chloroform and alkali solutions, slightly soluble in hot water, almost insoluble in cold water.

Toxicological data

Acute toxicity:

Oral LD50: 783 mg/kg (guinea pig)

800 mg/kg(mus)

832 mg/kg(rat )

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

General Notes

Water Hazard Level 1 (German Regulation) (PassedList for self-assessment) This substance is slightly hazardous to water.

Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

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: 4

6. Topological molecular polar surface area (TPSA): 57.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 227

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

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

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 molecule polar surface area 57.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 227

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

Moderately toxic, irritating to skin and mucous membranes. Rats were injected subcutaneously with LD50: 376 mg/kg. The reaction equipment should be sealed, and the carboxylation reactor must meet pressure resistance standards. Operators should wear protective equipment such as protective masks and maintain good ventilation in the workshop.

Storage method

This product should be sealed and stored away from light.

Synthesis method

After β-naphthol is salted with sodium hydroxide, it is heated and dehydrated under reduced pressure. The anhydrous β-naphthol salt is carboxylated with carbon dioxide to produce 2,3 acid disodium salt, which is then acidified with sulfuric acid to obtain the finished product. .

Purpose

Dye intermediates. Used to synthesize naphthol AS and other various naphthols, such as naphthol AS-BO, AS-RL, AS-E, AS-D, AS-VL, AS-BS, AS-OL, etc. It can also be used to produce light-fast bright red BBC, light-fast bright red BBN, rubber bright red LG, pigment bright red 6B, and Lisol red BK. Also used as pharmaceutical intermediates.

p-hydroxybiphenyl

Structural formula

Business number	0251
Molecular formula	C12H10O
Molecular weight	170
label	phenylphenol, (1,1′-diphenyl)-4-phenol, 4-Hydroxybiphenyl, 4-Hydroxybiphenyl, 4-Hydroxy-1,1′-biphenyl, p-Biphenylol, p-Hydroxydiphenyl, Paraxenol

Numbering system

CAS number:92-69-3

MDL number:MFCD00002347

EINECS number:202-179-2

RTECS number:DV5850000

BRN number:1907452

PubChem number:24866580

Physical property data

1. Properties: White needle-like or flaky solid.

2. Density (g/mL, 20/4℃): 1.111

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

4. Melting point (ºC): 164.5

5. Boiling point (ºC, normal pressure): 306.5

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

7. Refractive index: Undetermined

8. Flash point (ºC): 165

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) distribution coefficient: Undetermined

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

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

19. Solubility: Almost insoluble in water, soluble in ethanol, ether, acetone, Soluble in alkaline solution.

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

General Notes

Do not allow this product to come into contact with groundwater, waterways or sewage systems.

Water hazard class 2 (German Regulation) (self-assessment via list) The substance is hazardous to water.

Even small amounts of product seeping into the ground can pose a hazard to drinking water.

It is also harmful to fish and plankton in water bodies

If there is no governmentDo not discharge materials into the surrounding environment if permitted.

Toxic to organic matter in water.

Molecular structure data

1. Molar refractive index: 52.72

2. Molar volume (cm³/mol): 153.1

3. Isotonic specific volume (90.2K ): 395.6

4. Surface tension (dyne/cm): 44.5

5. Polarizability (10^-24cm³): 20.90

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 20.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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. It can be sublimated, so you should wear protective clothing when using it.

2. Exist in smoke.

Storage method

Should be sealed and stored away from light.

Synthesis method

Using the by-product distillation residue of phenol produced by the sulfonation method as raw material, the phenylphenol fraction is intercepted through vacuum distillation, and then the difference in solubility of o-phenylphenol and p-phenylphenol in trichlorethylene is used to realize the isomerization separation. It can also be obtained by hydrolysis of p-chlorobiphenyl at high temperatures.

Purpose

Used as dye; intermediate for resin and rubber. The red light sensitizing and green light sensitizing dyes synthesized by this product are one of the main raw materials for color films and are also used as analytical reagents. Colorimetric determination of acetaldehyde and lactic acid, quantitative determination of muramic acid. Inhibitor of deoxyribonuclease I. Intermediates for dyes, resins and rubbers, fungicides, solubilizers for water-soluble paints.

4-bromobiphenyl

Structural formula

Business number	0250
Molecular formula	C12H9Br
Molecular weight	233
label	None

Numbering system

CAS number:92-66-0

MDL number:MFCD00000100

EINECS number:202-176-6

RTECS number:DV1750100

BRN number:1907453

PubChem number:24862807

Physical property data

1. Properties: Colorless flaky crystals. Slightly aromatic smell.

2. Density (g/mL, 25/4℃): 0.9327

3. Gas phase standard entropy (J·mol^-1·K^-1): 440.2

4. Melting point (ºC): 191..5

5. Boiling point (ºC, normal pressure): 310

6. Gas phase standard hot melt (J·mol^-1·K^-1): 186.5

7. Refractive index: Not available Determined

8. Flash point (ºC): 144

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. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in ethanol, ether, carbon disulfide, benzene, carbon tetrachloride and acetone, slightly soluble in acetic acid, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.53

2. Molar volume (cm³/mol): 170.9

3. Isotonic specific volume (90.2K ): 431.1

4. Surface tension (dyne/cm): 40.4

5. Polarizability (10-24cm3): 23.20

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: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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

It is obtained from p-bromoaniline through the following reaction. Cool water, p-bromoaniline and concentrated hydrochloric acid together, keep it at 0-5°C, slowly add sodium nitrite aqueous solution, and carry out diazotization until the starch potassium iodide test paper turns blue, and filter out the clear diazo liquid. Add benzene to the diazo liquid and stir at 5-10°C for half an hour. At the same time, slowly add sodium hydroxide solution dropwise. After the addition, continue stirring for 3 hours, and then stir at room temperature for 45 hours. Separate the benzene layer, wash it with water, steam out the benzene and conduct vacuum distillation. Collect the 170-175°C (1.06kPa) fraction and recrystallize it with ethanol to obtain a finished product with a melting point of 90°C.

Purpose

Used in organic synthesis. Pharmaceutical intermediates.

N-(2-cyanoethyl)-N-(2-hydroxyethyl)aniline

Structural formula

Business number	024Z
Molecular formula	C11H14N2O
Molecular weight	190.24
label	N-(2-cyanoethyl)-N-hydroxyethylaniline, 3-[(2-hydroxyethyl)phenylamino]propionitrile, N-(2-cyanoethyl)-N-(2-hydroxyethyl)aniline, N-Cyanoethyl-hydroxyethyl aniline

Numbering system

CAS number:92-64-8

MDL number:MFCD00035705

EINECS number:202-174-5

RTECS number:UG2905000

BRN number:2369849

PubChem number:24874374

Physical property data

1. Properties: Oily liquid.

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

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

4. Melting point (ºC): Not determined

5. Boiling point (ºC, normal pressure): Not determined

6. Boiling point (ºC, 5.2kPa): Not determined Determined

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. Saturation 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: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.91

2. Molar volume (cm³/mol): 167.8

3. Isotonic specific volume (90.2K ): 453.6

4. Surface tension (dyne/cm): 53.3

5. Polarizability (10-24cm3): 22.16

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 47.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 191

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12.��Determine the number of atomic stereocenters: 0

13. Determine the 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

This product should be kept sealed.

Synthesis method

None

Purpose

Used in the production of dyes such as Disperse Red S-FL and Disperse Red 3GFL.

Scopolamine

Structural formula

Business number	024Y
Molecular formula	C10H8O4
Molecular weight	192.17
label	7-hydroxy-6-methoxycoumarin, 7-hydroxy-6-methoxy-1,2-benzopyrone, Scopololactone, 6-Methoxyumbelliferone, 7-Hydroxy-6-Methoxycoumarin, Chrysatropic acid

Numbering system

CAS number:92-61-5

MDL number:MFCD00006872

EINECS number:202-171-9

RTECS number:GN6930000

BRN number:156296

PubChem number:24899524

Physical property data

1. Character: needle-like or prismatic crystal

2. Density (g/mL, 25/4℃): 1.034

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

4. Melting point (ºC): 204

5. Boiling point (ºC, normal pressure): 413.5

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

7. Boiling point (ºC, 94.7kpa): Not determined

7. Refractive index _(n²⁰_D): 1.377

8. Flash point (ºC): 172.4

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. Logarithmic 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 or cold ethanol, soluble in hot ethanol or hot glacial acetic acid, easily soluble in chloroform, almost insoluble in benzene.

Toxicological data

irritating

Ecological data

None

Molecular structure data

1. Molar refractive index: 48.32

2. Molar volume (cm³/mol): 139.5

3. Isotonic specific volume (90.2K ): 379.4

4. Surface tension (dyne/cm): 54.7

5. Polarizability (10^-24cm³)：19.15

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Yes��Number of chemical bonds converted: 1

5. Number of tautomers: 5

6. Topological molecule polar surface area 55.8

7. Heavy atoms Number: 14

8. Surface charge: 0

9. Complexity: 261

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exists in flue-cured tobacco leaves, burley tobacco leaves and smoke.

Storage method

This product should be kept sealed.

Synthesis method

1. Tobacco: FC, 6, 9, 53, 59; BU, 6, 9.

Purpose

Plant growth hormone. It has the functions of dispelling wind, anti-inflammatory, analgesic and eliminating phlegm.

N-ethyl-N-phenylbenzylamine

Structural formula

Business number	024X
Molecular formula	C15H17N
Molecular weight	211.3
label	N-ethyl-N-benzylaniline, benzyl ethyl aniline, N-ethyl-N-benzylaniline, Benzylethylaniline, Ethylphenylbenzylamine, Ethylbenzylaniline, N-ethyl-N-phenylbenzylamine, benzyl ethylamine benzene, Amine, benzylethylphenyl

Numbering system

CAS number:92-59-1

MDL number:MFCD00009037

EINECS number:202-169-8

RTECS number:None

BRN number:2099852

PubChem number:24846581

Physical property data

1. Properties: light yellow oily liquid

2. Density (g/mL, 25/4℃): 1.034

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

4. Melting point (ºC): 34-36

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

6. Boiling point (ºC, 94.7kpa): 285-286

7. Refractive index: 1.5930

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º): Not determined

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

11. Vapor pressure (kPa, 25ºC): Not determined 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. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Properties: Soluble in ethanol, ether, chloroform and other organic solvents, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 69.68

2. Molar volume (cm³/mol): 204.6

3. Isotonic specific volume (90.2K ): 521.2

4. Surface tension (dyne/cm): 42.0

5. Polarizability (10^-24cm³): 27.62

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: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Heavy Number of atoms: 16

8. Surface charge: 0

9. Complexity: 178

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 away from light.

Synthesis method

It is derived from the reaction of ethylaniline and benzyl chloride. In a lead-lined kettle, add ethyl aniline, add benzyl chloride while cooling, stir for 10 hours, and then keep warm at 100°C for 12 hours. After washing with sodium hydroxide solution, the finished product is obtained by vacuum distillation. Diethylaniline can also be used as raw material. The molar ratio of diethylaniline to benzyl chloride is 2:1. Add 1% of the input amount of diethylaniline as iodine catalyst, react at 150°C for 20 hours, and vacuum distill to obtain the finished product.

Purpose

Dye intermediates. Used in the manufacture of acid brilliant green SF, acid brilliant blue 6B, acid lake blue A, acid green 6B, acid violet 4BNS, acid orange 50, red 119, blue 5, 7, green 5, 15, 65, cationic blue 65 and other dyes .

5-nitro-2-furfural diacetate

Structural formula

Business number	024W
Molecular formula	C9H9NO7
Molecular weight	243.17
label	5-Nitrofuryl methylene diethyl ester, 2-(acetylmethyl)-5-nitrofuran, 5-Nitrofurfural diacetyl acetal, 5-Nitro-2-furanmethandiol diacetate, Heterocyclic compounds

Numbering system

CAS number:92-55-7

MDL number:MFCD00003244

EINECS number:202-166-1

RTECS number:LU1940000

BRN number:255089

PubChem ID:None

Physical property data

1. Properties: white crystalline powder or granules.

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

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

4. Melting point (ºC): 90～92

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: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 52.09

2. Molar volume (cm³/mol): 174.1

3. Isotonic specific volume (90.2K ): 460.8

4. Surface tension (dyne/cm): 49.0

5. Polarizability (10^-24cm³): 20.65

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: 7

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 112

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 308

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Low toxicity. Microsomal mutation test: Typhimurium 10μg/plate. See furfural.
　

Storage method

This product should be sealed and stored away from light.

Packaged in iron drums or plywood drums lined with plastic bags. Store in a cool, ventilated place. Moisture-proof and sun-proof. Store and transport according to general chemical product regulations.

Synthesis method

It is obtained by nitration and esterification of furfural. Add acetic anhydride to the reaction pot, cool it to -5°C, add 1/5 of the added amount of mixed acid (nitric acid and sulfuric acid) dropwise, and then add a mixture of nitric acid and furfural (1:2 volume) dropwise at the same time, and control the temperature at At about 0℃, after adding it for about 5-6 hours, continue to add a part of furfural dropwise. Then, stir for 1 hour, add water and sodium carbonate solution, raise the temperature to 55-62°C, and keep it warm for 1 hour. Cool to 15°C, filter, wash with water, and spin dry to obtain the finished product, with a yield of 85%.

Purpose

It is a pharmaceutical intermediate, used in the preparation of furan anti-infective drugs (furatolin, nitrofuracillin, furantantine, etc.).