Structural formula

Business number	028G
Molecular formula	C7H5Cl3
Molecular weight	195
label	2,4-Dichloro-1-(chloromethyl)benzene, 2,4-Dichlorobenzyl chloride, α,2,4-trichlorotoluene

• 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:94-99-5

MDL number:MFCD00000895

EINECS number:202-381-0

RTECS number:None

BRN number:387220

PubChem number:24861834

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.407

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -2.6

5. Boiling point (ºC, normal pressure): 248

6. Boiling point (ºC, 0.533KPa): 77.5-78

p>

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC): Undetermined

12. Saturated vapor pressure ( kPa, ºC): 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) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD50: 1415mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 45.80

2. Molar volume (cm³/mol): 141.0

3. Isotonic specific volume (90.2K ): 354.2

4. Surface tension (dyne/cm): 39.8

5. Polarizability (10-24cm3): 18.15

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: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 105

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and Stability

Avoid contact with strong oxidants and alkalis.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from fire sources and store away from oxidants and strong alkali.

Synthesis method

None

Purpose

Intermediates of miconazole.

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