2-Acetylbenzoic acid
Structural formula
| Business number | 05VE |
|---|---|
| Molecular formula | C9H8O3 |
| Molecular weight | 164.16 |
| label |
2-acetylbenzoic acid, Acetophenone-2-carboxylic acid, o-acetylbenzoic acid, 3-Hydroxy-3-methylphthalide, Acetophenone-2-carboxylic acid, aromatic compounds |
Numbering system
CAS number:577-56-0
MDL number:MFCD00002475
EINECS number:209-413-2
RTECS number:None
BRN number:1210557
PubChem number:24890523
Physical property data
1. Properties: needle-like crystals.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 114.5
5. Boiling point (ºC, normal pressure): 1112
6. Boiling point (ºC ,0.27kPa): 110-112
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation Degree (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) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Dissolved in Ethanol and hot water, slightly soluble in water.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 43.21
2. Molar volume (cm3/mol): 133.4
3. Isotonic specific volume (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 isomers: 2
6. Topological molecule polar surface area 54.4
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 198
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined 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 yet
Storage method
Seal and save.
Synthesis method
None yet
Purpose
1. Condensation reaction with amino acids for cyclization. Fused ring compounds are synthesized through cyclization. Isoindoline derivatives are prepared via reductive amination. Condensation reaction with amino acids to synthesize bicyclic oxazolidinones.
