Basic information
- Name:
Benzene,1,4-bis(trifluoromethyl)-
- Superlist Name:
- 1,4-Bis(trifluoromethyl)benzene
- CAS No.:
433-19-2
- Molecular Structure:
- Formula:
- C8H4F6
- Molecular Weight:
- 214.11
- Synonyms:
- p-Xylene, a,a,a,a',a',a'-hexafluoro- (6CI,7CI,8CI);1,4-Di(trifluoromethyl)benzene;NSC 61992;p-Bis(trifluoromethyl)benzene;p-Trifluoromethylbenzotrifluoride;p-Xylene hexafluoride;a,a,a,a',a',a'-Hexafluoro-p-xylene;
- EINECS:
- 207-086-0
- Density:
- 1.38 g/cm3
- Melting Point:
- -1°C
- Boiling Point:
- 116 °C at 760 mmHg
- Flash Point:
- 21.7 °C
- Appearance:
- clear colorless liquid
- Hazard Symbols:
Xi,
F- Risk Codes:
- 10-36/37/38
- Safety Description:
- 16-26-36/37/39 Details
- Transport Information:
- UN 1993 3/PG 2
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Specification
The Benzene,1,4-bis(trifluoromethyl)-, with CAS registry number 433-19-2, has the systematic name of 1,4-bis(trifluoromethyl)benzene. This chemical is a kind of clear colorless liquid. The main use of this chemical is for the medicines intermediates. What's more, its EINECS is 207-086-0.
Physical properties of Benzene,1,4-bis(trifluoromethyl)-: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 479.51; (6)ACD/BCF (pH 7.4): 479.51; (7)ACD/KOC (pH 5.5): 2887.49; (8)ACD/KOC (pH 7.4): 2887.49; (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: 1.379; (14)Molar Refractivity: 36.21 cm3; (15)Molar Volume: 156.4 cm3; (16)Polarizability: 14.35×10-24cm3; (17)Surface Tension: 17.8 dyne/cm; (18)Enthalpy of Vaporization: 33.97 kJ/mol; (19)Vapour Pressure: 22.1 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,4-diiodo-benzene and difluoro-(1,1,2,2-tetrafluoro-2-fluorosulfonyl-ethoxy)-acetic acid methyl ester. This reaction will need reagent CuI and solvent dimethylformamide. The reaction time is 8 hour(s) with reaction temperature of 100 ℃. The yield is about 62%.
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Uses of Benzene,1,4-bis(trifluoromethyl)-: it can be used to produce 1,4-dibromo-2,5-bis-trifluoromethyl-benzene and 2-bromo-1,4-bis-trifluoromethyl-benzene. This reaction will need reagents antimony (V)-chloride, chlorine, bromine. The reaction temperature is 125 ℃.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1,4-bis(trifluoromethyl)- is flammable, so keep it away from sources of ignition. This chemical also irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C(F)(F)F
(2)InChI: InChI=1/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
(3)InChIKey: PDCBZHHORLHNCZ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H4F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
(5)Std. InChIKey: PDCBZHHORLHNCZ-UHFFFAOYSA-N
