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CAS No.: | 320-41-2 |
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Name: | 4-Chloro-2-(trifluoromethyl)benzonitrile |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H3ClF3N |
Molecular Weight: | 205.567 |
Synonyms: | o-Tolunitrile,4-chloro-a,a,a-trifluoro- (7CI,8CI);4-Chloro-2-trifluoromethylbenzonitrile; |
Density: | 1.43 g/cm3 |
Boiling Point: | 221 °C at 760 mmHg |
Flash Point: | 87.5 °C |
Hazard Symbols: | T |
Transport Information: | UN 3276 |
PSA: | 23.79000 |
LogP: | 3.23048 |
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The 4-Chloro-2-(trifluoromethyl)benzonitrile with cas registry number of 320-41-2 is a kind of Fluorobenzene compounds. Both its systematic name and IUPAC name are the same which is called 4-chloro-2-(trifluoromethyl)benzonitrile.
The physical properties about this chemical are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 211.46; (6)ACD/BCF (pH 7.4): 211.46; (7)ACD/KOC (pH 5.5): 1606.95; (8)ACD/KOC (pH 7.4): 1606.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.484; (13)Molar Refractivity: 41.13 cm3; (14)Molar Volume: 143.5 cm3; (15)Surface Tension: 36.2 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 87.5 °C; (18)Enthalpy of Vaporization: 45.75 kJ/mol; (19)Boiling Point: 221 °C at 760 mmHg; (20)Vapour Pressure: 0.109 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cc(Cl)cc1)C(F)(F)F;
(2)InChI: InChI=1/C8H3ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H;
(3)InChIKey: GRNQHTXPUDZMGB-UHFFFAOYAE