4-Chloro-3-nitrobenzotrifluoride 4-Chloro-3-nitrobenzotrifluoride

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:121-17-5

MDL number:MFCD00007084

EINECS number:204-451-6

RTECS number:XS9140000

BRN number:523986

PubChem number:24892832

Physical property data

1. Properties: light yellow oily liquid

2. Relative density: 1.511

3. Refractive index: 1.4890

4. Flash point (℃ ): 101

5. Melting point (℃): -2

6. Boiling point (ºC): 222

7. Water solubility: Insoluble

Toxicological data

1. Acute toxicity: Rat oral LD50: 1075mg/kg

Mouse oral LD50: 400mg/kg

Mouse intravenous LD50: 56mg/kg

2. Other multiple dose toxicity: rat oral TDLO: 280mg/kg/4W-I

3. Mutagenicity: human embryonic DNA synthesis test: 1g/L

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 42.67

2. Molar volume (cm³/mol): 146.7

3. Isotonic specific volume (90.2K): 355.8

4. Surface tension (dyne/cm): 34.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.91

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. ComplexDegree: 228

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain atomic stereocenter Quantity: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

1. Basic properties

1. Light yellow oily liquid, irritating. The relative density is 1.511, the boiling point is 222℃, the refractive index is 1.4890, and the flash point is 101℃.

2.This product is highly toxic. It is fatal if inhaled, swallowed or absorbed through the skin. Protective equipment should be worn. Its combustion can produce irritating, corrosive and/or toxic gases

Storage method

None

Synthesis method

Originated from the nitration of o-chlorotrifluoromethylbenzene.

Purpose

This product is used in the synthesis of 2-chloro-3,5-dinitrotrifluoromethylbenzene, etc. It is an important intermediate in the synthesis of the acute rodenticide Trap.