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

• ChemBase ID: 291620
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: CCC(=O)c1ccc(Br)cc1F
• Canonical SMILES: CCC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrFO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
• InChIKey: VAWRVSQLVIYZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259750-61-3
• MDL Number: MFCD11226830
• PubChem SID: 180677151
• PubChem CID: 18546218

CALCULATED PROPERTIES

• Acid pKa: 15.833792
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1428838
• LogD (pH = 7.4): 3.1428838
• Log P: 3.1428838
• Molar Refractivity: 48.9269 cm^3
• Polarizability: 18.502632 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%