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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 | Hazard Symbols | Xi | |
Synonyms |
4-(Chlorodifluoromethyl)benzotrifluoride; |
Article Data | 2 |
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 %.
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