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
• 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: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.