(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 61942
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1(ccccc1)CC(F)(F)F
• Canonical SMILES: FC(Cc1ccccc1)(F)F
• InChI: InChI=1S/C8H7F3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: AVSVJSGDSPDFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: (2,2,2-trifluoroethyl)benzene
• Synonyms: (2,2,2-Trifluoroethyl)benzene; alpha-(Trifluoromethyl)toluene; 2-Phenyl-1,1,1-trifluoroethane

Database IDs

• CAS Number: 21249-93-4
• MDL Number: MFCD11226623
• PubChem SID: 162027681
• PubChem CID: 285373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1213975
• LogD (pH = 7.4): 3.1213975
• Log P: 3.1213975
• Molar Refractivity: 36.4835 cm^3
• Polarizability: 13.213547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%