3-oxocyclobutyl benzoate

• ChemBase ID: 65106
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=O)CC(C1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1CC(=O)C1
• InChI: InChI=1S/C11H10O3/c12-9-6-10(7-9)14-11(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: FDNDPGDWTKCCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclobutyl benzoate
• IUPAC Traditional name: 3-oxocyclobutyl benzoate
• Synonyms: 3-Oxocyclobutyl benzoate

Database IDs

• CAS Number: 1081559-36-5
• MDL Number: MFCD16140376
• PubChem SID: 162030845
• PubChem CID: 46840008

CALCULATED PROPERTIES

• Acid pKa: 17.219538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0194533
• LogD (pH = 7.4): 2.0194533
• Log P: 2.0194533
• Molar Refractivity: 50.2289 cm^3
• Polarizability: 19.626825 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%