o-Chlorotrifluorotoluene

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:88-16-4

MDL number:MFCD00000561

EINECS number:201-805-1

RTECS number:XS9141000

BRN number:510993

PubChem number:24892505

Physical property data

1. Properties: colorless transparent liquid

2. Density (g/mL, 25/4℃): 1.355³⁰

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

4. Melting point (ºC): -6.4

5. Boiling point (ºC, normal pressure): 152.2

6. Boiling point (ºC, 1.33kpa): 152.1℃

7. Refractive index: 1.4554

8. Flash point (ºC): 44℃

7. p>

9. Refractive index at room temperature (n²⁵): 1.4515³⁰

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

11. Vapor pressure (kPa, 25ºC): Undetermined

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. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, easily soluble in ethanol and ether

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 36.12

2. Molar volume (cm³/mol): 134.8

3. Isotonic specific volume (90.2K ): 300.3

4. Surface tension (dyne/cm): 24.5

5. Polarizability (10-24cm3): 14.32

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 132

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

This product may cause combustion hazards when exposed to open flames, high heat, or oxidants, and may emit toxic gases. poisonous. Toxic and irritating if inhaled.
　

Storage method

This product should be sealed and stored in a cool place.

Packed in galvanized iron barrels, net weight 200kg per barrel, stored in a ventilated, cool place. Keep away from fire and heat sources. Store and transport separately from oxidants and edible raw materials.

Synthesis method

Use o-chlorotoluene as raw material and undergo side chain photochlorination to obtain o-chlorotrichloromethylbenzene; depending on the catalyst used, there are Two methods of fluorination. 1. Antimony pentachloride catalytic fluorination method. 2. Phosphorus trichloride catalytic fluorination method. The raw material consumption for each 1t product produced is: o-chlorotoluene 1100kg, chlorine 2000kg, hydrogen fluoride 520kg.

Purpose

This product is used for the synthesis of fine organic chemical products such as medicines and pesticides. Intermediates of pentafluoridol.