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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:
Molecular Weight:
146.11
Beilstein:
1906908
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.21

grade

anhydrous

Quality Level

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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This Item
551406733806612685
α,α,α-Trifluorotoluene anhydrous, ≥99%

547948

α,α,α-Trifluorotoluene

α,α,α-Trifluorotoluene solution NMR reference standard, 0.05% in benzene-d6 (99.6 atom % D)

551406

α,α,α-Trifluorotoluene solution

α,α,α-Trifluorotoluene solution NMR reference standard, 0.05% in benzene-d6 (99.6 atom % D), NMR tube size 10 mm × 8 in.

733806

α,α,α-Trifluorotoluene solution

α,α,α-Trifluorotoluene solution NMR reference standard, 0.05% in benzene-d6 (99.6 atom % D), NMR tube size 3 mm × 8 in.

612685

α,α,α-Trifluorotoluene solution

grade

anhydrous

grade

NMR reference standard

grade

NMR reference standard

grade

NMR reference standard

Quality Level

200

Quality Level

200

Quality Level

200

Quality Level

200

form

liquid

form

-

form

solution

form

-

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

NMR: suitable

bp

102 °C (lit.)

bp

-

bp

-

bp

-

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

Hazard Classifications

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

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

46.4 °F - closed cup

Flash Point(C)

8 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Customers Also Viewed

α,α,α-Trifluorotoluene.
Ogawa A and Tsuchii K. <BR/>
e-EROS Encyclopedia of Reagents for Organic Synthesis. (2006)
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)
The meta photocycloaddition of benzonitrile and a,a,a-trifluorotoluene to cyclopentene.
Osselton EM and Cornelisse J.
Tetrahedron Letters, 26(4), 527-530 (1985)
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)
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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