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

• ChemBase ID: 239289
• Molecular Formular: C10H10BrClO
• Molecular Mass: 261.5428
• Monoisotopic Mass: 259.96035462
• SMILES: C(=O)(c1ccc(cc1)Cl)C(Br)CC
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)Cl)Br
• InChI: InChI=1S/C10H10BrClO/c1-2-9(11)10(13)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
• InChIKey: BYOSXLUJIZHWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12031566
• PubChem SID: 164295199
• PubChem CID: 15896015

CALCULATED PROPERTIES

• Acid pKa: 16.521748
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9490638
• LogD (pH = 7.4): 3.9490638
• Log P: 3.9490638
• Molar Refractivity: 58.0202 cm^3
• Polarizability: 22.366285 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.681

Product Information

• Purity: 95%