Basic information
- Name:
4-Chloro-3-(trifluoromethoxy)benzonitrile
- CAS No.:
886501-50-4
- Molecular Structure:
- Formula:
- C8H3ClF3NO
- Molecular Weight:
- 221.56
- Synonyms:
- Benzonitrile, 4-chloro-3-(trifluoromethoxy)-;
- Density:
- 1.479 g/cm3
- Boiling Point:
- 206.784 °C at 760 mmHg
- Flash Point:
- 78.86 °C
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Specification
4-Chloro-3-(trifluoromethoxy)benzonitrile is an organic compound with the formula C8H3ClF3NO, and its systematic name is the same with the product name. With the CAS registry number 886501-50-4, it is also named as Benzonitrile, 4-chloro-3-(trifluoromethoxy)-. In addition, the molecular weight is 221.56.
Physical properties of 4-Chloro-3-(trifluoromethoxy)benzonitrile are: (1)ACD/LogP: 2.976; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 107.51; (6)ACD/BCF (pH 7.4): 107.51; (7)ACD/KOC (pH 5.5): 990.18; (8)ACD/KOC (pH 7.4): 990.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 42.88 cm3; (15)Molar Volume: 149.822 cm3; (16)Polarizability: 16.999×10-24cm3; (17)Surface Tension: 38.21 dyne/cm; (18)Density: 1.479 g/cm3; (19)Flash Point: 78.86 °C; (20)Enthalpy of Vaporization: 44.303 kJ/mol; (21)Boiling Point: 206.784 °C at 760 mmHg; (22)Vapour Pressure: 0.23 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1OC(F)(F)F)C#N
(2)Std. InChI: InChI=1S/C8H3ClF3NO/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-3H
(3)Std. InChIKey: ODWSOYAYOGSZIG-UHFFFAOYSA-N
