3,4-Dihydroxyphenylacetic acid 3,4-Dihydroxyphenylacetic acid

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:102-32-9

MDL number:MFCD00004338

EINECS number:203-024-1

RTECS number:AH0590000

BRN number:2211017

PubChem ID:None

Physical property data

1. Properties: white powder.

2. Density (g/mL, 25℃): 1.478

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

4. Melting point (ºC): 128~132

5. Boiling point (ºC, normal pressure): 418.4

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 221

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 25ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

Mutagenicity: DNA inhibition test: human lymphocytes, 1mmol/L; Cell production analysis test: hamster ovary, 100mg/L;

Ecological data

General remarks

Water hazard class 1 (German Regulation) (self-assessment via list) The substance is slightly hazardous to water.

Do not allow undiluted or large amounts 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. Molar refractive index: 41.12

2. Molar volume (cm³/mol): 113.7

3. Isotonic specific volume (90.2K ): 335.6

4. Surface tension (dyne/cm): 75.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³)���

7. Polarizability: 16.30

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 28

6. Topological molecule polar surface area 77.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 168

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. Avoid contact with oxidants and alkali.

2. Found in burley tobacco leaves.

Storage method

Store 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 and alkali, 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. Tobacco: BU, 26.

Purpose

None yet