2-[2-(4-bromophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid

• ChemBase ID: 311785
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: C1(=C(CCC1=O)c1ccc(cc1)Br)CC(=O)O
• Canonical SMILES: OC(=O)CC1=C(CCC1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H11BrO3/c14-9-3-1-8(2-4-9)10-5-6-12(15)11(10)7-13(16)17/h1-4H,5-7H2,(H,16,17)
• InChIKey: CMKICRQKPIPRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-bromophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• Synonyms: [2-(4-bromophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid

Database IDs

• CAS Number: 780813-06-1
• MDL Number: MFCD03763148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.773582
• LogD (pH = 7.4): -0.5528731
• Log P: 2.8459778
• Molar Refractivity: 67.363 cm^3
• Polarizability: 25.753056 Å^3
• Polar Surface Area: 54.37 Å^2