4-(4-bromophenyl)-1-phenylbutan-1-one

• ChemBase ID: 248051
• Molecular Formular: C16H15BrO
• Molecular Mass: 303.1937
• Monoisotopic Mass: 302.0306271
• SMILES: C(=O)(c1ccccc1)CCCc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C16H15BrO/c17-15-11-9-13(10-12-15)5-4-8-16(18)14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8H2
• InChIKey: JVHPRBJJKZQBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1-phenylbutan-1-one
• IUPAC Traditional name: 4-(4-bromophenyl)-1-phenylbutan-1-one
• Synonyms: 4-(4-bromophenyl)-1-phenylbutan-1-one

Database IDs

• MDL Number: MFCD16461419
• PubChem SID: 164303961
• PubChem CID: 64505732

CALCULATED PROPERTIES

• Acid pKa: 16.78519
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0231233
• LogD (pH = 7.4): 5.0231233
• Log P: 5.0231233
• Molar Refractivity: 78.0075 cm^3
• Polarizability: 30.009504 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.92

Product Information

• Purity: 95%