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.