(2,2-difluoroethyl)benzene

• ChemBase ID: 97913
• Molecular Formular: C8H8F2
• Molecular Mass: 142.1459264
• Monoisotopic Mass: 142.0594067
• SMILES: FC(Cc1ccccc1)F
• Canonical SMILES: FC(Cc1ccccc1)F
• InChI: InChI=1S/C8H8F2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: SVQHPJKYUJYLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)benzene
• IUPAC Traditional name: (2,2-difluoroethyl)benzene
• Synonyms: 1,1-Difluoro-2-phenylethane; (2,2-Difluoroethyl)benzene

Database IDs

• CAS Number: 10541-59-0
• PubChem SID: 162084407
• PubChem CID: 422220

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4222937
• LogD (pH = 7.4): 2.4222937
• Log P: 2.4222937
• Molar Refractivity: 36.0074 cm^3
• Polarizability: 13.356578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-59°C/18mm
• Density: 1.114
• Refractive Index: 1.4680

Safety Information

• Storage Warning: Harmful/Irritant