2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 113485
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(C(=O)Cc2ccc(Br)cc2)c(cc(cc1)O)O
• Canonical SMILES: Brc1ccc(cc1)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C14H11BrO3/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,16,18H,7H2
• InChIKey: GVDMPWQNNRNDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethanone
• Synonyms: 2-(4-Bromophenyl)-1-(2,4-dihydroxyphenyl)ethanone

Database IDs

• CAS Number: 92152-60-8
• MDL Number: MFCD00499092
• PubChem SID: 162097996
• PubChem CID: 2063466

CALCULATED PROPERTIES

• Acid pKa: 7.874379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1749396
• LogD (pH = 7.4): 4.0460215
• Log P: 4.176855
• Molar Refractivity: 72.7673 cm^3
• Polarizability: 27.654257 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.726

Product Information

• Purity: 95+%