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

• ChemBase ID: 289109
• Molecular Formular: C10H10BrFO
• Molecular Mass: 245.0882032
• Monoisotopic Mass: 243.98990516
• SMILES: O=C(c1ccc(F)cc1)CCCBr
• Canonical SMILES: BrCCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H10BrFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
• InChIKey: CSBJJFZLWAEERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40132-01-2
• MDL Number: MFCD16323231
• PubChem SID: 180674640
• PubChem CID: 12285440

CALCULATED PROPERTIES

• Acid pKa: 16.37941
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9221082
• LogD (pH = 7.4): 2.9221082
• Log P: 2.9221082
• Molar Refractivity: 53.8683 cm^3
• Polarizability: 20.213284 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%