2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-one

• ChemBase ID: 277233
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: C(=COCC(=O)c1ccccc1)(F)F
• Canonical SMILES: O=C(c1ccccc1)COC=C(F)F
• InChI: InChI=1S/C10H8F2O2/c11-10(12)7-14-6-9(13)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: QSKGQCVXPMSYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethanone
• Synonyms: 2-[(2,2-difluoroethenyl)oxy]-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD19686383
• PubChem SID: 164333143
• PubChem CID: 54594572

CALCULATED PROPERTIES

• Acid pKa: 16.611448
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.040596
• LogD (pH = 7.4): 2.040596
• Log P: 2.040596
• Molar Refractivity: 57.736 cm^3
• Polarizability: 17.721964 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%