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).