4-Acetylbenzoic acid
Structural formula
| Business number | 05YU |
|---|---|
| Molecular formula | C9H8O3 |
| Molecular weight | 164.16 |
| label |
Acetophenone-4-carboxylic acid, Paraacetylbenzoic acid, pharmaceutical intermediates, drug intermediates, Aromatic acetophenones and derivatives (substituted), benzoic acid, Building Blocks LCD, Functional Materials, acidic solvent |
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.