Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-(Trifluoromethyl)benzal chloride |
EINECS | N/A |
CAS No. | 707-72-2 | Density | 1.407 g/cm3 |
PSA | 0.00000 | LogP | 4.18160 |
Solubility | N/A | Melting Point |
-34.4 |
Formula | C8H5Cl2F3 | Boiling Point | 212.3 °C at 760 mmHg |
Molecular Weight | 229.029 | Flash Point | 94.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
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; |
Article Data | 4 |
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