(1,2,2,2-tetrafluoroethyl)benzene

• ChemBase ID: 29777
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: c1(ccccc1)C(C(F)(F)F)F
• Canonical SMILES: FC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H6F4/c9-7(8(10,11)12)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: XWGSIHMDPAMKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,2,2-tetrafluoroethyl)benzene
• IUPAC Traditional name: (1,2,2,2-tetrafluoroethyl)benzene
• Synonyms: (1,2,2,2-Tetrafluoroethyl)benzene; 1-Phenyl-1,2,2,2-tetrafluoroethane; (1,2,2,2-Tetrafluoroethyl)benzene; (1H-Perfluoroethyl)benzene

Database IDs

• CAS Number: 56424-23-8
• MDL Number: MFCD11100525
• PubChem SID: 160993084
• PubChem CID: 13212486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1118512
• LogD (pH = 7.4): 3.1118512
• Log P: 3.1118512
• Molar Refractivity: 36.3021 cm^3
• Polarizability: 13.200129 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%