4-benzoyloxolan-2-one

• ChemBase ID: 43683
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(C(=O)c2ccccc2)CC(=O)OC1
• Canonical SMILES: O=C1OCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C11H10O3/c12-10-6-9(7-14-10)11(13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: ZNOUXOIZMNTERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyloxolan-2-one
• IUPAC Traditional name: 4-benzoyloxolan-2-one
• Synonyms: 4-Benzoyldihydro-3H-furan-2-one; 4-Benzoyldihydro-2(3H)-furanone

Database IDs

• CAS Number: 21034-22-0
• MDL Number: MFCD00463834
• PubChem SID: 162048446
• PubChem CID: 229759

CALCULATED PROPERTIES

• Acid pKa: 12.24873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2824422
• LogD (pH = 7.4): 1.2824363
• Log P: 1.2824423
• Molar Refractivity: 50.2111 cm^3
• Polarizability: 19.634258 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

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

Product Information

• Purity: >95%