1-(5-bromo-2-fluorophenyl)propan-1-one

• ChemBase ID: 288030
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: CCC(=O)c1cc(Br)ccc1F
• Canonical SMILES: CCC(=O)c1cc(Br)ccc1F
• InChI: InChI=1S/C9H8BrFO/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: ZTNPZJQLIBWJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)propan-1-one
• Synonyms: 1-(5-Bromo-2-fluorophenyl)propan-1-one

Database IDs

• CAS Number: 864774-65-2
• MDL Number: MFCD11226832
• PubChem SID: 180673561
• PubChem CID: 52983814

CALCULATED PROPERTIES

• Acid pKa: 15.750296
• 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: 18.502651 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%