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850156-39-7

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Basic Information
CAS No.: 850156-39-7
Name: 2-CHLORO-3-(TRIFLUOROMETHYL)BENZOYL CHLORIDE
Article Data: 14
Molecular Structure:
Molecular Structure of 850156-39-7 (2-CHLORO-3-(TRIFLUOROMETHYL)BENZOYL CHLORIDE)
Formula: C8H3Cl2F3O
Molecular Weight: 243.012
Synonyms: 2-Chloro-3-trifluoromethylbenzoylchloride;2-Chloro-3-(trifluoromethyl)benzoylchloride;
Density: 1.506 g/cm3
Boiling Point: 244 °C at 760 mmHg
Flash Point: 101.4 °C
Hazard Symbols: CorrosiveC
PSA: 17.07000
LogP: 3.73780
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Specification

The IUPAC name of Benzoyl chloride,2-chloro-3-(trifluoromethyl)- is 2-chloro-3-(trifluoromethyl)benzoyl chloride. With the CAS registry number 850156-39-7, it is also named as 2-Chloro-3-trifluoromethylbenzoylchloride. The product should be stored in cold place. In addition, its molecular formula is C8H3Cl2F3O and its molecular weight is 243.01.

The other characteristics of Benzoyl chloride,2-chloro-3-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.486; (8)Molar Refractivity: 46.37 cm3; (9)Molar Volume: 161.3 cm3; (10)Polarizability: 18.38×10-24cm3; (11)Surface Tension: 32.1 dyne/cm; (12)Density: 1.506 g/cm3; (13)Flash Point: 101.4 °C; (14)Enthalpy of Vaporization: 48.1 kJ/mol; (15)Boiling Point: 244 °C at 760 mmHg; (16)Vapour Pressure: 0.0311 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cccc(C(Cl)=O)c1Cl
(2)InChI: InChI=1/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
(3)InChIKey: PKEMXTIVOBWBNO-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
(5)Std. InChIKey: PKEMXTIVOBWBNO-UHFFFAOYSA-N