2-chlorobenzaldehyde

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:89-98-5

mdl number:mfcd00003304

einecs number:201-956-3

rtecs number:cu5075000

brn number:385877

pubchem number:24854053

physical property data

1. properties: colorless needle-like crystals or colorless or light yellow oily liquid with the smell of benzaldehyde

2. density (g/ml, 25/4℃): 1.2432

3. relative density (20℃, 4℃): 1.2483

4. melting point (ºc): 11.6℃

5. boiling point (ºc, normal pressure): 212.5

6. refractive index at room temperature (n²⁰): 1.5660

7. refractive index: 1.5660

8. flash point (ºc): 88

9. refractive index at room temperature (n²⁵): 1.5638

10. liquid phase standard claims heat (enthalpy) (kj· mol^-1): -118.4

11. the gas phase standard claims heat (enthalpy) (kj·mol^-1): -62.7

12. saturated 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. explosion lower limit (%, v/v): undetermined

19. solubility: can melt soluble in alcohol, ether, acetone and benzene organic solvents, slightly soluble in water.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 37.90

2. molar volume (cm³/mol): 113.0

3. isotonic specific volume (90.2k ): 288.2

4. surface tension (dyne/cm): 42.2

5. polarizability (10-24cm3): 15.02

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 17.1

7.heavy atomsnumber: 9

8. surface charge: 0

9. complexity: 103

10. number of isotope atoms: 0

11. determine the number of stereocenters of atoms: 0

12. determine the number of stereocenters of atoms: 0

13. determine the number of stereocenters of chemical bonds: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

.

this product should be stored in a sealed, cool and dry place.

synthesis method

it is made from the o-chlorotoluene side chain through chlorine and phosphorus trichloride chlorination process, catalytic hydrolysis, and distillation.

purpose

o-chlorobenzaldehyde is an important pharmaceutical, fuel and pesticide intermediate. it is mainly used in medicine to synthesize amoxacillin (cloxacillin).