2-bromo-1-(3,4-difluorophenyl)-2-methylpropan-1-one

• ChemBase ID: 249040
• Molecular Formular: C10H9BrF2O
• Molecular Mass: 263.0786664
• Monoisotopic Mass: 261.98048335
• SMILES: C(=O)(c1cc(c(cc1)F)F)C(Br)(C)C
• Canonical SMILES: O=C(C(Br)(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H9BrF2O/c1-10(2,11)9(14)6-3-4-7(12)8(13)5-6/h3-5H,1-2H3
• InChIKey: PNDHFLKTIRTTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-difluorophenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-difluorophenyl)-2-methylpropan-1-one
• Synonyms: 2-bromo-1-(3,4-difluorophenyl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD19304158
• PubChem SID: 164304950
• PubChem CID: 71758649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5406663
• LogD (pH = 7.4): 3.5406663
• Log P: 3.5406663
• Molar Refractivity: 53.8375 cm^3
• Polarizability: 20.08363 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%