1-benzofuran-3-yl acetate

• ChemBase ID: 302319
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: CC(=O)Oc1coc2c1cccc2
• Canonical SMILES: CC(=O)Oc1coc2c1cccc2
• InChI: InChI=1S/C10H8O3/c1-7(11)13-10-6-12-9-5-3-2-4-8(9)10/h2-6H,1H3
• InChIKey: XCBLZAJCKKRBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-yl acetate
• IUPAC Traditional name: 1-benzofuran-3-yl acetate
• Synonyms: Benzo[b]furan-3-yl acetate; 3-Acetoxybenzo[b]furan; 3-乙酰氧基苯并[b]呋喃

Database IDs

• CAS Number: 93680-80-9
• MDL Number: MFCD00151788
• Beilstein Number: 4989473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7396302
• LogD (pH = 7.4): 1.7396302
• Log P: 1.7396302
• Molar Refractivity: 46.0315 cm^3
• Polarizability: 19.133236 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5455

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%