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327-75-3

Basic Information
CAS No.: 327-75-3
Name: 4-Bromo-1,3-bis(trifluoromethyl)benzene
Article Data: 3
Molecular Structure:
Molecular Structure of 327-75-3 (4-Bromo-1,3-bis(trifluoromethyl)benzene)
Formula: C8H3BrF6
Molecular Weight: 293.006
Synonyms: 1-Bromo-2,4-bis(trifluoromethyl)benzene;2,4-Bis(trifluoromethyl)-1-bromobenzene;1-Bromo-3,5-ditrifluoromethylbenzene;
EINECS: -0
Density: 1.738 g/cm3
Boiling Point: 159 °C at 760 mmHg
Flash Point: 56.5 °C
Appearance: colorless to light yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
PSA: 0.00000
LogP: 4.48670
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Specification

The Benzene,1-bromo-2,4-bis(trifluoromethyl)-, with CAS registry number 327-75-3, has the systematic name of 1-bromo-2,4-bis(trifluoromethyl)benzene. This chemical is a kind of clear colorless to slightly brown liquid. And the chemical formula of this chemical is C8H3BrF6.

Physical properties of Benzene,1-bromo-2,4-bis(trifluoromethyl)-: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 705.54; (6)ACD/BCF (pH 7.4): 705.54; (7)ACD/KOC (pH 5.5): 3806.91; (8)ACD/KOC (pH 7.4): 3806.91; (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: 1.422; (14)Molar Refractivity: 43.9 cm3; (15)Molar Volume: 172.6 cm3; (16)Polarizability: 17.4×10-24cm3; (17)Surface Tension: 21.6 dyne/cm; (18)Enthalpy of Vaporization: 37.94 kJ/mol; (19)Vapour Pressure: 3.31 mmHg at 25°C.

Uses of p-Chloropropiophenone: it can be used to produce 2,4-bis-trifluoromethyl-biphenyl. This reaction will need regents N,N'-dicyclohexyl-1,4-diazabutadiene, Pd(OAc)2, Cs2CO3 and solvent dioxane. The reaction time is 21hour(s) with reaction temperature
of 80 ℃. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-2,4-bis(trifluoromethyl)- 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)c1cc(ccc1Br)C(F)(F)F
(2)InChI: InChI=1/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
(3)InChIKey: QDEJWLIKRLJYEK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
(5)Std. InChIKey: QDEJWLIKRLJYEK-UHFFFAOYSA-N