1-bromo-1,1-difluoro-3-phenylpropan-2-one

• ChemBase ID: 246277
• Molecular Formular: C9H7BrF2O
• Molecular Mass: 249.0520864
• Monoisotopic Mass: 247.96483328
• SMILES: C(C(=O)Cc1ccccc1)(F)(F)Br
• Canonical SMILES: O=C(C(Br)(F)F)Cc1ccccc1
• InChI: InChI=1S/C9H7BrF2O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: NPXQURIDBHHQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1-difluoro-3-phenylpropan-2-one
• IUPAC Traditional name: 1-bromo-1,1-difluoro-3-phenylpropan-2-one
• Synonyms: 1-bromo-1,1-difluoro-3-phenylpropan-2-one

Database IDs

• PubChem SID: 164302187
• PubChem CID: 71757934

CALCULATED PROPERTIES

• Acid pKa: 10.624118
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4300044
• LogD (pH = 7.4): 3.4297488
• Log P: 3.4300077
• Molar Refractivity: 49.5702 cm^3
• Polarizability: 18.414135 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%