1-(4-bromophenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 271934
• Molecular Formular: C15H11BrO2
• Molecular Mass: 303.15064
• Monoisotopic Mass: 301.99424159
• SMILES: C(C(=O)c1ccc(cc1)Br)C(=O)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H11BrO2/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: IDQRBGOEWUVZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-(4-bromophenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-(4-bromophenyl)-3-phenylpropane-1,3-dione

Database IDs

• MDL Number: MFCD11539406
• PubChem SID: 164327844
• PubChem CID: 10804370

CALCULATED PROPERTIES

• Acid pKa: 9.801884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.946092
• LogD (pH = 7.4): 3.9443965
• Log P: 3.9461133
• Molar Refractivity: 74.2448 cm^3
• Polarizability: 28.275663 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.575

Product Information

• Purity: 95%