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547948

Sigma-Aldrich

α,α,α-Trifluorotoluene

anhydrous, ≥99%

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Synonym(s):
Benzotrifluoride
Linear Formula:
C6H5CF3
CAS Number:
98-08-8
Molecular Weight:
146.11
Beilstein:
1906908
EC Number:
202-635-0
MDL number:
MFCD00000372
UNSPSC Code:
12352002
PubChem Substance ID:
57651484
NACRES:
NA.21

grade

anhydrous

Quality Level

200

vapor density

5.04 (vs air)

vapor pressure

38.83 mmHg

Assay

≥99%

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.001% water
water

refractive index

n20/D 1.414 (lit.)

bp

102 °C (lit.)

mp

−29 °C (lit.)

density

1.19 g/mL at 20 °C (lit.)

SMILES string

FC(F)(F)c1ccccc1

InChI

1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI key

GETTZEONDQJALK-UHFFFAOYSA-N

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General description

α,α,α-Trifluorotoluene (TFT) is a potential substitute solvent for reactions carried out in dichloromethane and related solvents. It is also applicable in fluorous synthesis as an organic/fluorous hybrid solvent. TFT undergoes photocycloaddition with cyclopentene to form cyano-substituted tetracyclo[6.3.0.02,11.03,7]undec-9-enes. The nuclear magnetic resonance spectral data of TFT has been reported. The bimolecular rate constants of the aqueous phase reactions between sulfate and phosphate radicals with TFT have been determined by conventional flash-photolysis.

Application

α,α,α-Trifluorotoluene may be used as an internal standard for 19F NMR spectroscopic determination of copper-catalyzed trifluoromethylation of alkenes.

Signal Word

Danger

Hazard Statements

H225,H373,H411

Hazard Classifications

Aquatic Chronic 2 - Flam. Liq. 2 - STOT RE 2

WGK

WGK 1

Flash Point(F)

46.4 °F

Flash Point(C)

8 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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Copper-Catalyzed Trifluoromethylation-Initiated Radical 1,2-Aryl Migration in α,α-Diaryl Allylic Alcohols.
Liu X, et al.
Angewandte Chemie (International Edition in English), 125(27), 7100-7104 (2013)
The meta photocycloaddition of benzonitrile and a,a,a-trifluorotoluene to cyclopentene.
Osselton EM and Cornelisse J.
Tetrahedron Letters, 26(4), 527-530 (1985)
Reaction of sulfate and phosphate radicals with α,α,α-trifluorotoluene.
Rosso JA, et al.
J. Chem. Soc. Perkin Trans. II, 2, 205-210 (1999)
α,α,α-Trifluorotoluene.
Ogawa A and Tsuchii K. <BR/>
e-EROS Encyclopedia of Reagents for Organic Synthesis. (2006)
Nuclear magnetic resonance spectral parameters of α,α,α-trifluorotoluene.
Kostelnik RJ, et al.
Canadian Journal of Chemistry, 47(18), 3313-3318 (1969)
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