1-(3-bromo-5-fluorophenyl)propan-1-one

• ChemBase ID: 247103
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: c1(C(=O)CC)cc(cc(c1)Br)F
• Canonical SMILES: CCC(=O)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C9H8BrFO/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: DSKFWYJZKMFSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-bromo-5-fluorophenyl)propan-1-one
• Synonyms: 1-(3-bromo-5-fluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD18391373
• PubChem SID: 164303013
• PubChem CID: 65816261

CALCULATED PROPERTIES

• Acid pKa: 16.327738
• 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: 18.501497 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%