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13947-96-1

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Basic Information
CAS No.: 13947-96-1
Name: 1-(trichloromethyl)-4-(trifluoromethyl)benzene
Article Data: 7
Molecular Structure:
Molecular Structure of 13947-96-1 (1-(trichloromethyl)-4-(trifluoromethyl)benzene)
Formula: C8H4Cl3F3
Molecular Weight: 263.474
Synonyms: p-Xylene, a,a,a-trichloro-a',a',a'-trifluoro- (8CI);1-(Trichloromethyl)-4-(trifluoromethyl)benzene;
EINECS: 237-729-0
Density: 1.511g/cm3
Boiling Point: 235.9 °C at 760 mmHg
Flash Point: 112.1 °C
PSA: 0.00000
LogP: 4.53210
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Specification

The Benzene,1-(trichloromethyl)-4-(trifluoromethyl)-, with CAS registry number 13947-96-1, has the systematic name of 1-(trichloromethyl)-4-(trifluoromethyl)benzene. Besides this, it is also called 4-(Trifluoromethyl)-benzotrichloride. And the chemical formula of this chemical is C8H4Cl3F3. What's more, its EINECS is 237-729-0.

Physical properties of Benzene,1-(trichloromethyl)-4-(trifluoromethyl)-: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 556.43; (6)ACD/BCF (pH 7.4): 556.43; (7)ACD/KOC (pH 5.5): 3211.96; (8)ACD/KOC (pH 7.4): 3211.96; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 50.26 cm3; (15)Molar Volume: 174.2 cm3; (16)Polarizability: 19.92×10-24cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 1.511 g/cm3; (19)Flash Point: 112.1 °C; (20)Enthalpy of Vaporization: 45.35 kJ/mol; (21)Boiling Point: 235.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0749 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)c1ccc(cc1)C(F)(F)F
(2)InChI: InChI=1/C8H4Cl3F3/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H
(3)InChIKey: NTFZDVDWIVFEEI-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H4Cl3F3/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14/h1-4H
(5)Std. InChIKey: NTFZDVDWIVFEEI-UHFFFAOYSA-N