2-bromohexanoic 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: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.