5-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 278104
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12C(=O)COc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C9H8O3/c1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-4H,5H2,1H3
• InChIKey: VKHVAQOGXRYNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-methoxy-2H-1-benzofuran-3-one
• Synonyms: 5-methoxy-2,3-dihydro-1-benzofuran-3-one; 5-Methoxy-1-benzofuran-3(2H)-one; 5-METHOXY-BENZOFURAN-3-ONE

Database IDs

• CAS Number: 39581-55-0
• MDL Number: MFCD08544410
• PubChem SID: 164334014
• PubChem CID: 346608

CALCULATED PROPERTIES

• Acid pKa: 8.015891
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91555965
• LogD (pH = 7.4): 0.8228447
• Log P: 0.91687983
• Molar Refractivity: 42.8281 cm^3
• Polarizability: 16.54572 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.386

Product Information

• Purity: 95%; 95+%; 98%