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

• ChemBase ID: 13117
• Molecular Formular: C13H11ClO3
• Molecular Mass: 250.67764
• Monoisotopic Mass: 250.03967189
• SMILES: C1(=C(C(=O)CC1)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC1=C(CCC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO3/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: ITHZZAJLNWKPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• Synonyms: [2-(4-Chloro-phenyl)-5-oxo-cyclopent-1-enyl]-acetic acid

Database IDs

• CAS Number: 53272-87-0
• MDL Number: MFCD03119614
• PubChem SID: 160976424
• PubChem CID: 807676

CALCULATED PROPERTIES

• Acid pKa: 3.9741611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1469653
• LogD (pH = 7.4): -0.49243274
• Log P: 2.6812696
• Molar Refractivity: 64.545 cm^3
• Polarizability: 24.802023 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false