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Merck
CN

547948

α,α,α-Trifluorotoluene

anhydrous, ≥99%

Synonym(s):

Benzotrifluoride

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About This Item

Linear Formula:
C6H5CF3
CAS Number:
98-08-8
Molecular Weight:
146.11
UNSPSC Code:
12352002
NACRES:
NA.21
PubChem Substance ID:
57651484
EC Number:
202-635-0
Beilstein/REAXYS Number:
1906908
MDL number:
MFCD00000372
Grade:
anhydrous
Assay:
≥99%
Technique(s):
NMR: suitable
Bp:
102 °C (lit.)
Vapor pressure:
38.83 mmHg

Key Documents

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Product Name

α,α,α-Trifluorotoluene, anhydrous, ≥99%

InChI key

GETTZEONDQJALK-UHFFFAOYSA-N

InChI

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

SMILES string

FC(F)(F)c1ccccc1

grade

anhydrous

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.)

Quality Level

200

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Application

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

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.

signalword

Danger

Hazard Classifications

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

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

46.4 °F - closed cup

flash_point_c

8 °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
SHBT4156
SHBS8941
SHBS5575
SHBS4250
SHBR9515

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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)
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)
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