3-(Trifluoromethyl)phenyl isocyanate

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:329-01-1

MDL number:MFCD00002020

EINECS number:206-341-3

RTECS number:NR0200000

BRN number:744880

PubChem number:24849812

Physical property data

1. Physical property data

Properties: colorless transparent liquid

Density (g/mL, 25/ 4℃): 1.359

Relative vapor density (g/mL, air=1): Not available

Melting point (ºC): – 26

Boiling point (ºC, normal pressure): 54

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.467

Flash point (ºC): 59

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil and water (octanol/water) Log value of partition coefficient: Not available

Explosion upper limit (%, V/V): Not available

Explosion lower limit (%, V /V): Not available

Solubility: Insoluble in water.

Toxicological data

2. Toxicological data:

Acute toxicity: LD50: 975 mg/kg (rat oral) LC50: 3600 mg/m3 (rat inhalation).

Ecological data

3. Ecological data:

1. Other harmful effects: This substance is harmful to the environment. Do not let this substance enter the environment. .

Molecular structure data

1. Molar refractive index: 40.91

2. Molar volume (cm³/mol): 148.8

3. Isotonic specific volume (90.2K ): 349.2

4. Surface tension (dyne/cm): 30.2

5. Polarizability (10^-24cm³)：16.21

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: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 29.4

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 220

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 is toxic and highly irritating to the mucous membranes of human eyes and respiratory organs. Absorption through the skin can cause poisoning. The maximum allowable concentration in the air in the workplace is 0.14 mg/m3.

Storage method

None

Synthesis method

The preparation method is to add 3-trifluoromethylaniline and chlorobenzene in a reaction bottle and stir to make it Mix and dissolve, cool to 0~10°C, add dry hydrogen chloride to make it saturated, then add N, N-diisobutyl chloromethylamide, heat to 50°C and keep for 30 minutes, then add phosgene, and pass through After a certain amount of phosgene is added, the reaction ends. Nitrogen is introduced to drive out the hydrogen chloride and remaining phosgene in the material. After the hydrogen chloride and remaining phosgene are driven out, the material is distilled and desolvated to obtain the finished product.

Purpose

Mainly used as pharmaceutical and pesticide intermediates.