547948

α,α,α-Trifluorotoluene

anhydrous, ≥99%

• 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

Properties

• 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

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[6.3.0.0^2,11.0^3,7]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.

Safety Information

• Pictograms: GHS02,GHS08,GHS09
• Signal Word: Danger
• Hazard Statements: H225,H373,H411
• Precautionary Statements: P210 - P233 - P240 - P241 - P273 - P314
• 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