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424765

Sigma-Aldrich

1,3,5-tris(trifluoromethyl)benzene

97%

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Linear Formula:
C6H3(CF3)3
CAS Number:
729-81-7
Molecular Weight:
282.11
MDL number:
MFCD00054722
PubChem Substance ID:
24866589
NACRES:
NA.22

Quality Level

100

Assay

97%

form

liquid

refractive index

n20/D 1.359 (lit.)

bp

120 °C/750 mmHg (lit.)

density

1.514 g/mL at 25 °C (lit.)

SMILES string

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI

1S/C9H3F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H

InChI key

ZMAUHKSOLPYPDB-UHFFFAOYSA-N

General description

1,3,5-tris(trifluoromethyl)benzene is a tri-substituted benzene. It has been synthesized by reacting benzene-1,3,5-tricarboxylic acid with SF4. Reports suggest that 1,3,5-tris(trifluoromethyl)benzene is a nonanesthetics and shows convulsant properties. Its vapor absorption spectra and corresponding solution spectra has been investigated. Its reaction with methyl lithium has been analyzed using semiempirical reaction modelling.

Application

1,3,5-tris(trifluoromethyl)benzene was used as a starting material in the synthesis of bis(2,4,6-tris(trifluoromethyl)phenyl)chloropnictines.
It may be used as a starting material in the synthesis of 2,4,6-tris(trifluoromethyl)benzoic acid by reacting with n-butyllithium and carbon dioxide and in the synthesis of lithio derivative, via direct metalation with n-butyllithium.

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226 - H315 - H319 - H335

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

109.4 °F - closed cup

Flash Point(C)

43 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

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Brooker S, et al.
Organometallics, 11(1), 192-195 (1992)
The Near Ultraviolet Absorption Spectra of 1,4 Bis-(Trifluoromethyl) Benzene and 1,3,5 Tris-(Trifluoromethyl) Benzene.
Cooper CD and Noegel FW.
J. Chem. Phys. , 20(12), 1903-1907 (1952)
New Aspects of the Chemistry of 2,4,6-tris(trifluoromethyl) benzoic acid and related compounds.
Filler R, et al.
Journal of Fluorine Chemistry, 52(1), 99-105 (1991)
Synthesis and Characterization of Bis(2,4,6-tris(trifluoromethyl) phenyl) Derivatives of Arsenic and Antimony: X-ray Crystal Structures of As(RF)2Cl, Sb(RF)2Cl, and Sb(RF)2OSO2CF3.
Burford N, et al.
Organometallics, 19(2), 152-155 (2000)
Unusual reactivity of poly (trifluoromethyl) benzenes. Semiempirical reaction modelling.
Koroniak H, et al.
Journal of Molecular Structure, 351, 187-195 (1995)
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