2-bromo-1-(4-fluorophenyl)propan-1-one

• ChemBase ID: 251398
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: C(=O)(c1ccc(cc1)F)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)F)Br
• InChI: InChI=1S/C9H8BrFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
• InChIKey: QKHHCXOSPQAQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-fluorophenyl)propan-1-one
• Synonyms: 2-bromo-1-(4-fluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD11131405
• PubChem SID: 164307308
• PubChem CID: 13051652

CALCULATED PROPERTIES

• Acid pKa: 15.977684
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9651985
• LogD (pH = 7.4): 2.9651985
• Log P: 2.9651985
• Molar Refractivity: 48.9078 cm^3
• Polarizability: 18.417189 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%