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| CAS No.: | 707-72-2 |
|---|---|
| Name: | 2-(TRIFLUOROMETHYL)BENZAL CHLORIDE |
| Molecular Structure: | |
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| Formula: | C8H5Cl2F3 |
| Molecular Weight: | 229.029 |
| Synonyms: | o-Trifluoromethylbenzal chloride;o-Xylene, a',a'-dichloro-a,a,a-trifluoro- (6CI,8CI);1-(dichloromethyl)-2-(trifluoromethyl)benzene;1-(Dichloromethyl)-2-(trifluoromethyl)benzene;Benzene, 1-(dichloromethyl)-2-(trifluoromethyl)-;α',α'-dichloro-α,α,α-trifluoro-O-xylene; |
| Density: | 1.407 g/cm3 |
| Melting Point: | -34.4 |
| Boiling Point: | 212.3 °C at 760 mmHg |
| Flash Point: | 94.3 °C |
| Hazard Symbols: | Xi |
| PSA: | 0.00000 |
| LogP: | 4.18160 |
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- Total:31 Page 1 of 1 1
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Specification
The Benzene,1-(dichloromethyl)-2-(trifluoromethyl)-, with the CAS registry number 707-72-2, has the systematic name of 1-(dichloromethyl)-2-(trifluoromethyl)benzene. It is a kind of irritant chemical, and the molecular formula of the chemical is C8H5Cl2F3.
The characteristics of Benzene,1-(dichloromethyl)-2-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 164.38; (6)ACD/BCF (pH 7.4): 164.38; (7)ACD/KOC (pH 5.5): 1341.9; (8)ACD/KOC (pH 7.4): 1341.9; (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: 1.475; (14)Molar Refractivity: 45.85 cm3; (15)Molar Volume: 162.7 cm3; (16)Polarizability: 18.17×10-24cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 1.407 g/cm3; (19)Flash Point: 94.3 °C; (20)Enthalpy of Vaporization: 43.03 kJ/mol; (21)Boiling Point: 212.3 °C at 760 mmHg; (22)Vapour Pressure: 0.254 mmHg at 25°C.
Preparation of Benzene,1-(dichloromethyl)-2-(trifluoromethyl)-: This chemical can be prepared by 1-(trichloromethyl)-2-(trifluoromethyl)benzene. The reaction will need reagent thiophenol, and the catalyst CuBr. The reaction time is 10 hours with temperature of 120°C, and the yield is about 75%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(Cl)c1ccccc1C(F)(F)F
(2)InChI: InChI=1/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
(3)InChIKey: JIJFXGFHPXLJME-UHFFFAOYAT