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. ​