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547948 Sigma-Aldrich

α,α,α-Trifluorotoluene

anhydrous, ≥99%

Synonym: Benzotrifluoride

  • CAS Number 98-08-8

  • Linear Formula C6H5CF3

  • Molecular Weight 146.11

  •  Beilstein/REAXYS Number 1906908

  •  EC Number 202-635-0

  •  MDL number MFCD00000372

  •  PubChem Substance ID 57651484

  •  NACRES NA.21

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Properties

Related Categories Anhydrous Solvents, Solvent Bottles, Solvent Packaging Options, Solvent by Application, Solvents,
Quality Level   100
grade   anhydrous
vapor density   5.04 (vs air)
vapor pressure   38.83 mmHg
assay   ≥99%
form   liquid
expl. lim.   0.34-6.3 % (lit.)
application(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

Description

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.

Packaging

1, 2 L in Sure/Seal™

100 mL in Sure/Seal™

Safety & Documentation

Safety Information

Symbol 
Signal word 
Danger
Hazard statements 
Precautionary statements 
RIDADR 
UN 2338 3 / PGII
WGK Germany 
WGK 1
RTECS 
XT9450000
Flash Point(F) 
46.4 °F - closed cup
Flash Point(C) 
8 °C - closed cup

Documents

Certificate of Analysis (COA)

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Certificate of Origin (COO)

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Protocols & Articles

Articles

Pressure-Temperature Calculator for Solvents

*Calculations provide estimated results based on Antoine's Coefficients and their associated temperature range values. Antoine's Coefficients were obtained from the National Institute of Standards an...

Peer-Reviewed Papers
15

References

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