1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one

• ChemBase ID: 82740
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O1c2ccc(cc2CC1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3
• InChIKey: MMVUJVASBDVNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• Synonyms: 1-(2,3-dihydrobenzo[b]furan-5-yl)ethan-1-one; 1-(2,3-dihydrobenzofuran-5-yl)ethanone; 5-Acetylcoumaran; 5-Acetyl-2,3-dihydrobenzo[b]furan; 1-(2,3-dihydro-1-benzofuran-5-yl)ethanone; 5-乙酰基-2,3-二氢苯并[b]呋喃

Database IDs

• CAS Number: 90843-31-5
• EC Number: 000-000-0
• MDL Number: MFCD00068033
• Beilstein Number: 131198
• PubChem SID: 162069859
• PubChem CID: 145220

CALCULATED PROPERTIES

• Acid pKa: 16.285748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4131106
• LogD (pH = 7.4): 1.4131106
• Log P: 1.4131106
• Molar Refractivity: 46.2336 cm^3
• Polarizability: 17.61132 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 56-59°C
• Boiling Point: 120-121°C/15mm
• Hydrophobicity(logP): 1.936

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds