2-bromobutyric acid 2-bromobutyric 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: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.