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2-Acetylbenzothiophene
CAS: 22720-75-8 | C10H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22720-75-8
Molecular Formula:
C10H8OS
Molecular Mass:
176.24 g/mol
Names and Synonyms:
2-Acetylbenzothiophene
Ethanone, 1-benzo[b]thien-2-yl-
Ketone, benzo[b]thien-2-yl methyl
1-Benzo[b]thien-2-ylethanone
2-Acetylbenzothiophene
2-Acetylbenzo[b]thiophene
1-(Benzo[b]thiophen-2-yl)ethan-1-one
1-Benzo[b]thiophen-2-ylethanone
1-(Benzothiophen-2-yl)ethanone
1-(Benzothien-2-yl)ethanone
1-(1-Benzothiophen-2-yl)ethan-1-one
1-(1-Benzothiophen-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1cc2ccccc2s1
InChI:
InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Key Properties
Melting Point
88-89 °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 | 176.24 g/mol | CAS Common Chemistry |
| 176.23999999999998 g/mol | RDKit | |
| 176.029585876 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGSGCQGCVKWRNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 2-Acetylbenzothiophene | 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 | 17.07 Ų | RDKit |
| LogP | 3.103900000000001 | RDKit |
| Molar Refractivity | 51.829500000000024 | RDKit |
