PU Technology – Page 68

L-adrenaline

Structural formula

Physical competition number	014U
Molecular formula	C9H13NO3
Molecular weight	183.2
label	(R)-Adrenaline, 1-(3,4-dihydroxyphenyl)-2-methylaminoethanol, 3,4-Dihydroxy-α-(methylaminomethyl)benzyl alcohol L-epinephrine, L(-)-adrenaline, Renal parabase, (R)-(−)-3,4-Dihydroxy-α-(methylaminomethyl)benzyl alcohol, Epinephrine, Adnephrin, Epifrina, Suprarenine, Sus-Phrine, Tonogen, Vaponefrin, Enzymes·Proteins·Peptides

Numbering system

CAS number:51-43-4

MDL number:MFCD00002204

EINECS number:200-098-7

RTECS number:DO2625000

BRN number:2368277

PubChem number:24894545

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): 211-212

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, C= 2, in 0.6mol/L hydrochloric acid): -50～-53.5

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: Easily soluble in mineral acid and alkali hydroxide solution, slightly soluble in water, insoluble in alcohol, ether, acetone, and chloroform. Odorless and bitter. The color gradually becomes darker when exposed to air and light.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.33

2. Molar volume (cm³/mol): 142.6

3. Isotonic specific volume (90.2K ): 397.0

4. Surface tension (dyne/cm): 59.9

5. Polarizability (10-24cm3): 19.55

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: 3

5. Number of tautomers: 10

6. Topological molecule polar surface area 72.7

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 154

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

Seal with nitrogen and store in a cool, dark place.

Synthesis method

1.3,4-Dihydroxy-α-methylaminoacetophenone (i.e. renal ketone) is formulated into hydrochloride, and hydrogenation reaction is carried out under palladium catalysis. The hydrogenation temperature is 30-35α and the pressure is 0.05-0.1MPa. The obtained racemic epinephrine is separated with tartaric acid and neutralized with ammonium hydroxide to obtain L-adrenaline.

2.Extraction, isolation and purification from the adrenal medulla of domestic animals.

3.Artificial synthesis

Purpose

1. Non-steroidal hormone drugs are also used as intermediates for the hemostatic drug Anluoxue. Mainly used for the rescue of anaphylactic shock, bronchial asthma and cardiac arrest

2.Adrenoceptor agonist. Used for relieving bronchial asthma, rescuing anaphylactic shock, compatibility with local anesthetics and local hemostasis, urticaria, hay fever, serum reactions and other allergic diseases, glaucoma, etc.

epinephrine tartrate

Structural formula

Physical competition number	014T
Molecular formula	C13H19NO9
Molecular weight	333.29
label	L-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol D-bitartrate, C9H13NO3·C4H6O6

Numbering system

CAS number:51-42-3

MDL number:MFCD00035077

EINECS number:200-097-1

RTECS number:DO3500000

BRN number:None

PubChem number:24277774

Physical property data

1. Characteristics: white crystalline powder. No odor and bitter taste.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):147 -152

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

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (ºC=1, in water):-17

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:

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

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

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

Toxicological data

1, acute toxicity: Rat subcutaneous LD50: 8300 ug/kg; rat intravenous LD50 : 82 ug/kg; mouse oral LD50: 4mg/kg; Mouse abdominal cavity LD50: 7800ug/kg;
Mouse subcutaneousLD50: 11100 ug/kg; Mouse vein LD50: 1780ug/kg; Frog parenteral LDLo: 800mg/kg
2 , and many others Metric toxicity: Rat subcutaneous TDLo: 76mg/kg/42D-I

3 、 Reproductive toxicity: Male small Mouse subcutaneous TDLo: 2400ug/kg, mated two days ago

4, mutagenicity: inhibitionTEST system of DNA: Rodent –Mouse cells –not otherwise specified: 1umol/L

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 8

3. Number of hydrogen bond acceptors: 10

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA):188

7. Number of heavy atoms: 23

8. Surface charge: 0

9. Complexity: 288

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. The number of uncertain atomic stereocenters: 0

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

14. Uncertain number of chemical bond stereocenters: 0

15, Number of covalent bond units: 2

Properties and stability

None

Storage method

Seal and store in a dark place.

Synthesis method

None

Purpose

Biochemical research.

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.