3-oxocyclobutane-1-carboxylic acid

• ChemBase ID: 64045
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1(CC(=O)C1)C(=O)O
• Canonical SMILES: O=C1CC(C1)C(=O)O
• InChI: InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
• InChIKey: IENOFRJPUPTEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-oxocyclobutane-1-carboxylic acid
• Synonyms: 3-Oxo-cyclobutanecarboxylic acid; 3-Oxocyclobutane-1-carboxylic acid; 3-Oxocyclobutanecarboxylic acid; 1-Carboxy-3-oxocyclobutane; 3-Oxocyclobutane-1-carboxylic acid 98%; 3-Oxo-1-cyclobutanecarboxylic Acid

Database IDs

• CAS Number: CHO0239; 23761-23-1
• MDL Number: MFCD00100900
• PubChem SID: 162029784
• PubChem CID: 4913358

CALCULATED PROPERTIES

• Acid pKa: 3.9568367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7291623
• LogD (pH = 7.4): -3.3615003
• Log P: -0.17819855
• Molar Refractivity: 25.2853 cm^3
• Polarizability: 9.929174 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to white crystal
• Melting Point: 58 - 60°C; 69-70°C; 69-71°C
• Partition Coefficient: -0.881
• Hydrophobicity(logP): -0.431

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; min 98%