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

• ChemBase ID: 290004
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O=C1OC(OC)c2c1cccc2
• Canonical SMILES: COC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C9H8O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5,9H,1H3
• InChIKey: OIIJJGAFRGJQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-methoxy-3H-2-benzofuran-1-one
• Synonyms: 3-Methoxyisobenzofuran-1(3H)-one

Database IDs

• CAS Number: 4122-57-0
• MDL Number: MFCD01652196
• PubChem SID: 180675535
• PubChem CID: 349017

CALCULATED PROPERTIES

• Acid pKa: 15.908577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8068527
• LogD (pH = 7.4): 1.8068527
• Log P: 1.8068527
• Molar Refractivity: 42.419 cm^3
• Polarizability: 16.560131 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%