2-phenylbutyric acid
Structural formula
| Business number | 0226 |
|---|---|
| Molecular formula | C10H12O2 |
| Molecular weight | 164.20 |
| label |
α-Ethylphenylacetic acid, α-Ethylphenylacetic acid, CH3CH2CH(C6H5)COOH |
Numbering system
CAS number:90-27-7
MDL number:MFCD00002667
EINECS number:201-982-5
RTECS number:ET5957500
BRN number:509876
PubChem number:24887278
Physical property data
1. Properties: white flaky crystals. Has an aromatic smell.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 45
5. Boiling point (ºC, normal pressure): 271
6. Boiling point (ºC, 5.2kPa): Undetermined
7. Refractive index: 1.5150
8. Flash point (ºC): >110
9. Specific rotation (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. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in ethanol, acetone, ether, benzene, insoluble in water.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 46.63
2. Molar volume (cm3/mol): 150.6
3. Isotonic specific volume (90.2K ): 383.8
4. Surface tension (dyne/cm): 42.1
5. Polarizability (10-24cm3): 18.48
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.3
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 148
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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
None
Storage method
Store sealed in a cool place.
Synthesis method
None
Purpose
Organic Synthesis.
