1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-one

• ChemBase ID: 277235
• Molecular Formular: C10H7BrF2O2
• Molecular Mass: 277.0621864
• Monoisotopic Mass: 275.9597479
• SMILES: C(=COCC(=O)c1ccc(cc1)Br)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Br)COC=C(F)F
• InChI: InChI=1S/C10H7BrF2O2/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6H,5H2
• InChIKey: RFIJOJBUYLHDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethanone
• Synonyms: 1-(4-bromophenyl)-2-[(2,2-difluoroethenyl)oxy]ethan-1-one

Database IDs

• MDL Number: MFCD19686385
• PubChem SID: 164333145
• PubChem CID: 54594574

CALCULATED PROPERTIES

• Acid pKa: 16.570244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8093488
• LogD (pH = 7.4): 2.8093488
• Log P: 2.8093488
• Molar Refractivity: 65.3588 cm^3
• Polarizability: 20.774483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%