1-(7-methoxy-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 7687
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(cc2c1c(OC)ccc2)C(=O)C
• Canonical SMILES: COc1cccc2c1oc(c2)C(=O)C
• InChI: InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
• InChIKey: MUUMFANQVPWPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-methoxy-1-benzofuran-2-yl)ethanone
• Synonyms: 2-Acetyl-7-methoxybenzofuran; 1-(7-methoxy-1-benzofuran-2-yl)ethan-1-one; 1-(7-Methoxy-1-benzofuran-2-yl)-1-ethanone; 2-Acetyl-7-methoxybenzofuran; 2-Acetyl-7-methoxybenzo[b]furan; 2-乙酰基-7-甲氧基苯并呋喃

Database IDs

• CAS Number: 43071-52-9
• MDL Number: MFCD00016911
• PubChem SID: 24872776; 160970994
• PubChem CID: 39378

CALCULATED PROPERTIES

• Acid pKa: 14.412932
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4523466
• LogD (pH = 7.4): 1.4523466
• Log P: 1.4523466
• Molar Refractivity: 51.6426 cm^3
• Polarizability: 20.970245 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 91-94°C; 94-95°C; 94-96 °C(lit.)
• Hydrophobicity(logP): 2.286

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - 492760

Packaging
5 g in glass bottle