2-(4-bromophenyl)-3-hydroxy-1H-inden-1-one

• ChemBase ID: 85104
• Molecular Formular: C15H9BrO2
• Molecular Mass: 301.13476
• Monoisotopic Mass: 299.97859153
• SMILES: O=C1C(=C(c2ccccc12)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=C(O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,17H
• InChIKey: ZGLGWHRKAGYYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-hydroxy-1H-inden-1-one
• IUPAC Traditional name: 2-(4-bromophenyl)-3-hydroxyinden-1-one
• Synonyms: 2-(4-bromophenyl)-3-hydroxy-1H-inden-1-one

Database IDs

• CAS Number: 81397-85-5
• MDL Number: MFCD00239204
• PubChem SID: 162072220
• PubChem CID: 2795128

CALCULATED PROPERTIES

• Acid pKa: 6.886458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.582919
• LogD (pH = 7.4): 2.9728084
• Log P: 3.600373
• Molar Refractivity: 74.7862 cm^3
• Polarizability: 27.99416 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true