2-bromo-1-[4-(difluoromethoxy)phenyl]propan-1-one

• ChemBase ID: 230955
• Molecular Formular: C10H9BrF2O2
• Molecular Mass: 279.0780664
• Monoisotopic Mass: 277.97539797
• SMILES: C(=O)(c1ccc(OC(F)F)cc1)C(Br)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)C(Br)C)F
• InChI: InChI=1S/C10H9BrF2O2/c1-6(11)9(14)7-2-4-8(5-3-7)15-10(12)13/h2-6,10H,1H3
• InChIKey: HOLWNEDFOPNMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(difluoromethoxy)phenyl]propan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(difluoromethoxy)phenyl]propan-1-one
• Synonyms: 2-Bromo-1-(4-difluoromethoxy-phenyl)-propan-1-one

Database IDs

• MDL Number: MFCD03964598
• PubChem SID: 164286865
• PubChem CID: 4464465

CALCULATED PROPERTIES

• Acid pKa: 16.036766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5915837
• LogD (pH = 7.4): 3.5915837
• Log P: 3.5915837
• Molar Refractivity: 55.1635 cm^3
• Polarizability: 20.923018 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%