2-phenylbutyric 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: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. ​