1-(4-bromo-3-fluorophenyl)propan-2-one

• ChemBase ID: 235321
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: c1(c(ccc(c1)CC(=O)C)Br)F
• Canonical SMILES: CC(=O)Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C9H8BrFO/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3
• InChIKey: ROXPVELGOJOGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(4-bromo-3-fluorophenyl)propan-2-one
• Synonyms: 1-(4-bromo-3-fluorophenyl)propan-2-one

Database IDs

• MDL Number: MFCD11045171
• PubChem SID: 164291231
• PubChem CID: 71755483

CALCULATED PROPERTIES

• Acid pKa: 14.873332
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8520741
• LogD (pH = 7.4): 2.8520741
• Log P: 2.8520741
• Molar Refractivity: 48.7559 cm^3
• Polarizability: 18.52417 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.436

Product Information

• Purity: 95%