2-Bromohexanoic acid
Structural formula
| Business number | 06H0 |
|---|---|
| Molecular formula | C6H11BrO2 |
| Molecular weight | 195.06 |
| label |
DL-2-bromohexanoic acid, 2-Bromocaproic acid, CH3(CH2)3CHBrCOOH |
Numbering system
CAS number:616-05-7
MDL number:MFCD00004218
EINECS number:210-461-1
RTECS number:None
BRN number:1721762
PubChem number:24854586
Physical property data
Physical property data:
1. Character: colorless liquid
2. Density ( g/mL ,25/4℃）：1.370
3. Refractive index (nD20):1.4720
4. Melting point (℃): 4
5. Boiling point (ºC): 240℃,128-136℃（2.61kPa )
6. Solubility:��Soluble in alcohol and ether
Toxicological data
None
Ecological data
3. Ecological data:
1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.
Molecular structure data
5. Molecular property data: 1, Molar refractive index:39.10 2, Molar volume (m3/mol):135.7 3, Isotonic specific volume (90.2K ):342.1 4, Surface tension (dyne/ cm):40.3 5、 Polarizability (10-24cm3): 15.50
Compute chemical data
4. Calculated chemical data:
1. Hydrophobic parameter calculation reference value (XlogP ): 2.4
2. Number of hydrogen bond donors:1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds:4
5. Topological molecule polar surface area (TPSA ): 37.3
6. Number of heavy atoms:9
7. Surface charge: 0
8. Complexity:93.1
9. Isotope atoms Quantity: 0
10. Determine the number of atomic stereocenters ：0
11. Not sure Number of atomic stereocenters:1
12. Determine chemical bonds Number of stereocenters:0
13. Not sure Number of stereocenters of chemical bonds:0
14. Covalent Number of key units:1
Properties and stability
Properties and stability:
No decomposition products may occur under normal temperatures and pressures.
Storage method
Storage:
Seal the secret container and store it in a sealed main container in a cool place Dry position.
Synthesis method
1. Introduction to production methods
First mix dry bromine and newly steamed n-hexanoic acid, carefully add phosphorus trichloride, and heat to 65-70℃, the reaction releases a large amount of hydrogen bromide,5-6h ; mso-ascii-font-family: ‘Times New Roman’; mso-hansi-font-family: ‘Times New Roman'”>and then warm it up to 100℃. The obtained product is distilled under reduced pressure and collected132-140℃（2kPa) fraction to obtain the product2-Bromohexanoic acid, yield83-89%.
Purpose
2. Purpose
Organic synthesis intermediates.
