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

• ChemBase ID: 291614
• Molecular Formular: C10H10BrFO
• Molecular Mass: 245.0882032
• Monoisotopic Mass: 243.98990516
• SMILES: CCCC(=O)c1ccc(Br)cc1F
• Canonical SMILES: CCCC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C10H10BrFO/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3
• InChIKey: MHTRFRWNHCLIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1311197-93-9
• MDL Number: MFCD19237234
• PubChem SID: 180677145
• PubChem CID: 54759058

CALCULATED PROPERTIES

• Acid pKa: 16.484064
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5874524
• LogD (pH = 7.4): 3.5874524
• Log P: 3.5874524
• Molar Refractivity: 53.5279 cm^3
• Polarizability: 20.304611 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%