1-methyl-4-(pentafluoroethyl)benzene

• ChemBase ID: 32144
• Molecular Formular: C9H7F5
• Molecular Mass: 210.143896
• Monoisotopic Mass: 210.04679132
• SMILES: c1cc(ccc1C)C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(c1ccc(cc1)C)F
• InChI: InChI=1S/C9H7F5/c1-6-2-4-7(5-3-6)8(10,11)9(12,13)14/h2-5H,1H3
• InChIKey: GNYDVGCKILRJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pentafluoroethyl)benzene
• IUPAC Traditional name: 1-methyl-4-(pentafluoroethyl)benzene
• Synonyms: 1-Methyl-4-(pentafluoroethyl)benzene

Database IDs

• CAS Number: 117081-46-6
• MDL Number: MFCD09909908
• PubChem SID: 160995451
• PubChem CID: 14113522

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0651584
• LogD (pH = 7.4): 4.0651584
• Log P: 4.0651584
• Molar Refractivity: 41.7409 cm^3
• Polarizability: 14.8660145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%