2-bromo-1-(5-fluoro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 255850
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(C(=O)CBr)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)CBr)F
• InChI: InChI=1S/C9H8BrFO2/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3
• InChIKey: BHVKAQAGKAZQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-fluoro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-fluoro-2-methoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(5-fluoro-2-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD03425169
• PubChem SID: 164311760
• PubChem CID: 2756985

CALCULATED PROPERTIES

• Acid pKa: 14.772311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.238763
• LogD (pH = 7.4): 2.238763
• Log P: 2.238763
• Molar Refractivity: 50.8771 cm^3
• Polarizability: 19.188618 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%