4-Acetylbenzoic 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:586-89-0

MDL number:MFCD00002561

EINECS number:209-588-5

RTECS number:None

BRN number:2207355

PubChem number:24845110

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 25/4℃): 1.229

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

4. Melting point (ºC): 208-210

5. Boiling point (ºC, normal pressure): 339.9

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

7. Refractive index: Undetermined

8. Flash point (ºC): 173.6

9. Specific rotation (º): Undetermined

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

19. Solubility: Soluble in water.

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

Molecular property data:

1. Molar refractive index: 43.21

2. Molar volume (cm³/mol): 133.4

3. etc. Zhang Biron (90.2K): 354.5

4. Surface tension (dyne/cm): 49.7

5.Polarizability (10^-24cm³): 17.13

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: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 54.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 190

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. Materials to avoid: Oxides.

Products to be decomposed: carbon monoxide and carbon dioxide.

2. Avoid inhaling the dust of this product and avoid contact with eyes and skin.

3. Exist in smoke.

Storage method

Keep sealed.

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

Organic synthesis.