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.