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

• ChemBase ID: 291616
• Molecular Formular: C11H12BrFO
• Molecular Mass: 259.1147832
• Monoisotopic Mass: 258.00555522
• SMILES: CCCCC(=O)c1ccc(Br)cc1F
• Canonical SMILES: CCCCC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C11H12BrFO/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,2-4H2,1H3
• InChIKey: WCMNQUAKMCMKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1311197-91-7
• MDL Number: MFCD19237235
• PubChem SID: 180677147
• PubChem CID: 54759059

CALCULATED PROPERTIES

• Acid pKa: 16.335917
• 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: 22.112146 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%