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

• ChemBase ID: 147253
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: COc1cccc2c1OCC2=O
• Canonical SMILES: COc1cccc2c1OCC2=O
• InChI: InChI=1S/C9H8O3/c1-11-8-4-2-3-6-7(10)5-12-9(6)8/h2-4H,5H2,1H3
• InChIKey: QSJBSTJSAZCHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-methoxy-2H-1-benzofuran-3-one
• Synonyms: 7-Methoxy-3(2H)-benzofuranone; 7-甲氧基-3(2H)-苯并呋喃酮

Database IDs

• CAS Number: 7169-37-1
• MDL Number: MFCD00274296
• PubChem SID: 162241444; 24868940
• PubChem CID: 2818112

CALCULATED PROPERTIES

• Acid pKa: 7.9758472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91543233
• LogD (pH = 7.4): 0.81475663
• Log P: 0.91687983
• Molar Refractivity: 42.8281 cm^3
• Polarizability: 16.548056 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H8O3

DETAILS

Sigma Aldrich - 454605

Packaging
1, 5 g in glass bottle