p-Methoxybenzoic acid p-Anisc 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:100-09-4

MDL number:MFCD00002542

EINECS number:202-818-5

RTECS number:BZ4395000

BRN number:508910

PubChem number:24847329

Physical property data

1. Properties: colorless needle-like crystals

2. Density (g/mL, 20℃): 1.385

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

4. Melting point (ºC): 184

5. Boiling point (ºC, normal pressure): 277.5

6. Boiling point ( ºC, 1.87KPa): Undetermined

7. Refractive index: 1.571-1.576

8. Flash point (ºC): 185

9. Gas phase standard Heat of combustion (enthalpy) (kJ·mol^-1): -3839.5

10. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -451.9

11. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -2069.0

12. Liquid phase Standard claimed heat (enthalpy) (kJ·mol^-1): -648.4

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

14 . Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19 . Solubility: Soluble in ethanol, ether, chloroform, slightly soluble in hot water, hardly soluble in cold water.

Toxicological data

Acute toxicity: mouse subcutaneous LD50: 400mg/kg��

Ecological data

Generally speaking it is not harmful to water.

Molecular structure data

1. Molar refractive index: 39.86

2. Molar volume (cm³/mol): 125.9

3. Isotonic specific volume (90.2K ): 326.0

4. Surface tension (dyne/cm): 44.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.80

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 46.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 136

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

1. Avoid contact with strong oxidants.

2.For the toxicity and protection of this product, please refer to benzoic acid
(C145).

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials. Packaging, storage and transportation are carried in 1kg plastic bags and 5kg plastic drums lined with plastic bags. Packed in 10kg carton, lined with plastic bag.

Synthesis method

It is obtained by reacting p-hydroxybenzoic acid with dimethyl sulfate.

Purpose

Used in the spice and pharmaceutical industries, and also used as preservatives