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

• ChemBase ID: 85537
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: o1c(cc2ccccc12)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
• InChIKey: YUTFQTAITWWGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: ethanone, 1-(2-benzofuranyl)-
• Synonyms: 2-Acetylbenzofuran; 2-Benzofuranyl methyl ketone; 1-(Benzofuran-2-yl)ethan-1-one; 2-Acetylbenzo[b]furan; 1-(benzofuran-2-yl)ethanone; Benzofuran-2-yl methyl ketone; 2-Acetylbenzo[b]furan; 2-乙酰基苯并呋喃; 1-(2-苯并呋喃基)乙酮; 2-乙酰基苯并[b]呋喃

Database IDs

• CAS Number: 1646-26-0
• EC Number: 216-706-9
• MDL Number: MFCD00005849
• Beilstein Number: 117910
• PubChem SID: 162072653; 24849434
• PubChem CID: 15435

CALCULATED PROPERTIES

• Acid pKa: 14.242153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6100179
• LogD (pH = 7.4): 1.6100178
• Log P: 1.6100179
• Molar Refractivity: 45.1794 cm^3
• Polarizability: 18.46289 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73°C; 70-72 °C(lit.); 70-72°C
• Boiling Point: 110-113 °C/3 mmHg(lit.); 110-113°C/3mm; 110-113°C/3mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: OB1203000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C10H8O2

DETAILS

Sigma Aldrich - 154377

Packaging
25, 100 g in poly bottle