Product Name

  • Name

    4-CHLORO-3-(TRIFLUOROMETHYL)BENZONITRILE

  • EINECS
  • CAS No. 1735-54-2
  • Article Data2
  • CAS DataBase
  • Density 1.43 g/cm3
  • Solubility
  • Melting Point 66-68 °C
  • Formula C8H3ClF3N
  • Boiling Point 226.9 °C at 760 mmHg
  • Molecular Weight 205.567
  • Flash Point 91 °C
  • Transport Information UN 3439
  • Appearance
  • Safety 26-36/37/39
  • Risk Codes 20/21/22-36/37/38
  • Molecular Structure Molecular Structure of 1735-54-2 (4-CHLORO-3-(TRIFLUOROMETHYL)BENZONITRILE)
  • Hazard Symbols ToxicT
  • Synonyms m-Tolunitrile,4-chloro-a,a,a-trifluoro- (7CI,8CI);2-Chloro-5-cyanobenzotrifluoride;3-(Trifluoromethyl)-4-chlorobenzonitrile;4-Chloro-3-trifluoromethylbenzonitrile;4-Chloro-a,a,a-trifluoro-m-tolunitrile;
  • PSA 23.79000
  • LogP 3.23048

3-Trifluoromethyl-4-chlorobenzonitrile Specification

The Benzonitrile,4-chloro-3-(trifluoromethyl)- with the CAS number 1735-54-2 is also called 2-Chloro-5-cyanobenzotrifluoride. Both the 4-chloro-3-(trifluoromethyl)benzonitrile. Its molecular formula is C8H3ClF3N. This chemical belongs to the following product categories: (1)Blocks; (2)Carboxes; (3)Fluorobenzene; (4)Aromatic Nitriles; (5)Nitrile.

The properties of the Benzonitrile,4-chloro-3-(trifluoromethyl)- are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 170.08; (6)ACD/BCF (pH 7.4): 170.08; (7)ACD/KOC (pH 5.5): 1375.01; (8)ACD/KOC (pH 7.4): 1375.01; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 41.13 cm3; (15)Molar Volume: 143.5 cm3; (16)Polarizability: 16.3×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Enthalpy of Vaporization: 46.35 kJ/mol; (19)Vapour Pressure: 0.0798 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(C#N)ccc1Cl
(2)InChI: InChI=1/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
(3)InChIKey: VBPYHJRQZZCFCW-UHFFFAOYAA

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