2-bromobutyric acid 2-bromobutyric acid
structural formula
| business number | 01ra |
|---|---|
| molecular formula | c4h7bro2 |
| molecular weight | 167 |
| label |
none |
numbering system
cas number:80-58-0
mdl number:mfcd00004216
einecs number:201-294-5
rtecs number:none
brn number:1720950
pubchem number:24850121
physical property data
1. properties: colorless or slightly yellow oily liquid.
2. density (g/ml, 25/4℃): 1.5669
3. relative vapor density (g/ml, air=1): undetermined
4. melting point (ºc): -4
5. boiling point (ºc, normal pressure): undetermined
6. boiling point (ºc, 33.3kpa): 181～ 182
7. refractive index: undetermined
8. flash point (ºc): undetermined
9. specific rotation (º): undetermined
10. autoignition point or ignition temperature (ºc): undetermined
11. vapor pressure (kpa, 25ºc): undetermined
12. saturation 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 and ether, soluble in 15 of water.
toxicological data
none yet
ecological data
none yet
molecular structure data
1. molar refractive index: 29.83
2. molar volume (cm3/mol): 102.7
3. isotonic specific volume (90.2k ): 262.6
4. surface tension (dyne/cm): 42.6
5. polarizability (10-24cm3): 11.82
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 1.4
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 2
4. number of rotatable chemical bonds: 2
5. topological molecular polar surface area (tpsa): 37.3
6. number of heavy atoms: 7
7. surface charge: 0
8. complexity: 72.1
9. number of isotope atoms: 0
10. determine the number of atomic stereocenters : 0
11. the number of uncertain stereocenters of atoms: 1
12. the number of determined stereocenters of chemical bonds: 0
13. uncertaintynumber of stereocenters: 0
14. number of covalent bond units: 1
properties and stability
none yet
storage method
this product should be sealed and stored away from light.
synthesis method
it is obtained by bromination of butyric acid. put n-butyric acid and phosphorus trichloride into an enamel jar first. when heated to 100°c, slowly drop in bromine. control the temperature at 100-120°c. after adding, keep it warm for 8 hours. add hydrobromic acid for 18 hours. wash with water and distillate to obtain the finished product.
purpose
organic synthesis.
