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Benzene,1-(chlorodifluoromethyl)-4-(trifluoromethyl)-

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Name

Benzene,1-(chlorodifluoromethyl)-4-(trifluoromethyl)-

EINECS N/A
CAS No. 13947-94-9 Density 1.419 g/cm3
PSA 0.00000 LogP 3.99350
Solubility N/A Melting Point N/A
Formula C8H4ClF5 Boiling Point 170 °C at 760 mmHg
Molecular Weight 230.565 Flash Point 67.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 13947-94-9 (4-(CHLORODIFLUOROMETHYL)BENZOTRIFLUORIDE) Hazard Symbols IrritantXi
Synonyms

4-(Chlorodifluoromethyl)benzotrifluoride;

Article Data 2

Benzene,1-(chlorodifluoromethyl)-4-(trifluoromethyl)- Specification

The Benzene, 1-(chlorodifluoromethyl)-4-(trifluoromethyl)-, with the CAS registry number 13947-94-9, is also known as 4-(Chlorodifluoromethyl)benzotrifluoride. This chemical's molecular formula is C8H4ClF5 and molecular weight is 230.56. What's more, its IUPAC name is 1-[Chloro(difluoro)methyl]-4-(trifluoromethyl)benzene. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzene, 1-(chlorodifluoromethyl)-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 607.31; (6)ACD/BCF (pH 7.4): 607.31; (7)ACD/KOC (pH 5.5): 3419.55; (8)ACD/KOC (pH 7.4): 3419.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 40.89 cm3; (15)Molar Volume: 162.3 cm3; (16)Polarizability: 16.21×10-24 cm3; (17)Surface Tension: 21.7 dyne/cm; (18)Density: 1.419 g/cm3; (19)Flash Point: 67.2 °C; (20)Enthalpy of Vaporization: 38.97 kJ/mol; (21)Boiling Point: 170 °C at 760 mmHg; (22)Vapour Pressure: 1.99 mmHg at 25 °C.

Preparation of Benzene, 1-(chlorodifluoromethyl)-4-(trifluoromethyl)-: this chemical is prepared by 1-(Ethylsulfanyl-difluoro-methyl)-4-trifluoromethyl-benzene. The reaction needs reagent BrF3 and solvent CCl3F. The reaction temperature is 0 °C. The yield is about 65 %.

The Benzene, 1-(chlorodifluoromethyl)-4-(trifluoromethyl)- can be obtained by  1-(Ethylsulfanyl-difluoro-methyl)-4-trifluoromethyl-benzene.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(Cl)(F)c1ccc(cc1)C(F)(F)F
(2) InChI: InChI=1/C8H4ClF5/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H
(3) InChIKey: YDRVRFILFNVROV-UHFFFAOYAQ

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