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Merck
CN

424765

1,3,5-tris(trifluoromethyl)benzene

97%

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About This Item

Linear Formula:
C6H3(CF3)3
CAS Number:
729-81-7
Molecular Weight:
282.11
NACRES:
NA.22
PubChem Substance ID:
24866589
UNSPSC Code:
12352100
MDL number:
MFCD00054722

Key Documents

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Product Name

1,3,5-tris(trifluoromethyl)benzene, 97%

InChI

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

SMILES string

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

InChI key

ZMAUHKSOLPYPDB-UHFFFAOYSA-N

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.)

functional group

fluoro

Quality Level

100

Related Categories

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.

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.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

109.4 °F - closed cup

flash_point_c

43 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
06825AJ
03302AJ
03120MD
08609CD
10222TC

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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)
Unusual reactivity of poly (trifluoromethyl) benzenes. Semiempirical reaction modelling.
Koroniak H, et al.
Journal of Molecular Structure, 351, 187-195 (1995)
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)
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