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2-Acetylbenzofuran
CAS: 1646-26-0 | C10H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1646-26-0
Molecular Formula:
C10H8O2
Molecular Mass:
160.17 g/mol
Names and Synonyms:
2-Acetylbenzofuran
Ethanone, 1-(2-benzofuranyl)-
Ketone, 2-benzofuranyl methyl
1-(2-Benzofuranyl)ethanone
2-Acetylbenzofuran
2-Acetylcoumarone
Benzo[b]furan-2-yl methyl ketone
2-Benzofuranyl methyl ketone
1-(2-Benzofuryl)-1-ethanone
2-Benzofuryl methyl ketone
2-Acetylbenzo[b]furan
NSC 23974
NSC 28904
1-(Benzofuran-2-yl)ethan-1-one
1-(1-Benzofuran-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1cc2ccccc2o1
InChI:
InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Key Properties
Boiling Point
118-119 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
76 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.17199999999997 g/mol | RDKit | |
| 160.052429496 g/mol | RDKit | |
| Boiling Point | 118-119 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.21850000000002 | RDKit |
