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Molecule
2-Acetylbenzofuran
CAS: 1646-26-0 · C10H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1646-26-0
- Molecular Formula
- C10H8O2
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
1646-26-0
SMILES
CC(=O)c1cc2ccccc2o1
InChI Key
YUTFQTAITWWGFH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Names and Synonyms
- 2-Acetylbenzofuran Systematic Name
- Ethanone, 1-(2-benzofuranyl)- Synonym
- Ketone, 2-benzofuranyl methyl Synonym
- 1-(2-Benzofuranyl)ethanone Synonym
- 2-Acetylbenzofuran Synonym
- 2-Acetylcoumarone Synonym
- Benzo[b]furan-2-yl methyl ketone Synonym
- 2-Benzofuranyl methyl ketone Synonym
- 1-(2-Benzofuryl)-1-ethanone Synonym
- 2-Benzofuryl methyl ketone Synonym
- 2-Acetylbenzo[b]furan Synonym
- NSC 23974 Synonym
- NSC 28904 Synonym
- 1-(Benzofuran-2-yl)ethan-1-one Synonym
- 1-(1-Benzofuran-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.17199999999997 g/mol | RDKit | |
| 160.172 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1OC=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUTFQTAITWWGFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 2-Acetylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.6354000000000006 | RDKit |
| 2.6354 | RDKit | |
| Molar Refractivity | 46.21850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 160.052429496 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O2.
