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

• ChemBase ID: 291617
• Molecular Formular: C11H12BrFO
• Molecular Mass: 259.1147832
• Monoisotopic Mass: 258.00555522
• SMILES: CCCCC(=O)c1cc(Br)ccc1F
• Canonical SMILES: CCCCC(=O)c1cc(Br)ccc1F
• InChI: InChI=1S/C11H12BrFO/c1-2-3-4-11(14)9-7-8(12)5-6-10(9)13/h5-7H,2-4H2,1H3
• InChIKey: NXVFHYRTBOEYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1280786-93-7
• MDL Number: MFCD18434451
• PubChem SID: 180677148
• PubChem CID: 53217084

CALCULATED PROPERTIES

• Acid pKa: 16.252424
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.032021
• LogD (pH = 7.4): 4.032021
• Log P: 4.032021
• Molar Refractivity: 58.1289 cm^3
• Polarizability: 22.112165 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%