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Basic Information
CAS No.: 5860-95-7
Name: 2'-Chloro-2,2,2-Trifluoroacetophenone
Article Data: 5
Molecular Structure:
Molecular Structure of 5860-95-7 (2'-Chloro-2,2,2-Trifluoroacetophenone)
Formula: C8H4OClF3
Molecular Weight: 208.567
Synonyms: Ethanone, 1-(2-chlorophenyl)-2,2,2-trifluoro-
Density: 1.308 g/cm3
Melting Point: 77-80℃
Boiling Point: 180 °C at 760 mmHg
Flash Point: 62.7 °C
PSA: 17.07000
LogP: 3.08500
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Specification

The Ethanone,1-(2-chlorophenyl)-2,2,2-trifluoro-, with the CAS registry number 5860-95-7, is also known as 1-(2-Chlorophenyl)-2-(pyridin-4-yl)ethanone. This chemical's molecular formula is C8H4OClF3 and molecular weight is 208.565. What's more, its IUPAC name and systematic name are the same which is called 1-(2-Chlorophenyl)-2,2,2-trifluoroethanone.

Physical properties about Ethanone,1-(2-chlorophenyl)-2,2,2-trifluoro-: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 53.25; (6)ACD/BCF (pH 7.4): 53.25; (7)ACD/KOC (pH 5.5): 598.83; (8)ACD/KOC (pH 7.4): 598.83; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 41.63 cm3; (15)Molar Volume: 149.3 cm3; (16)Surface Tension: 30.8 dyne/cm; (17)Density: 1.396 g/cm3; (18)Flash Point: 62.7 °C; (19)Enthalpy of Vaporization: 41.63 kJ/mol; (20)Boiling Point: 180 °C at 760 mmHg; (21)Vapour Pressure: 0.915 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1Cl)C(F)(F)F
(2) InChI: InChI=1/C8H4ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
(3) InChIKey: RAOQEOLDFDHACL-UHFFFAOYAM