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3-Acetylthiophene
CAS: 1468-83-3 | C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1468-83-3
Molecular Formula:
C6H6OS
Molecular Mass:
126.18 g/mol
Names and Synonyms:
3-Acetylthiophene
Ethanone, 1-(3-thienyl)-
Ketone, methyl 3-thienyl
1-(3-Thienyl)ethanone
3-Acetylthiophene
Methyl 3-thienyl ketone
1-(3-Thienyl)-1-ethanone
1-Thiophen-3-ylethanone
3-Thienyl methyl ketone
1-(Thiophen-3-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccsc1
InChI:
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
60 °C
CAS Common Chemistry
Density
1.36 g/cm³
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 | 126.18 g/mol | CAS Common Chemistry |
| 126.17999999999996 g/mol | RDKit | |
| 126.013935812 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.362 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CSC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNIDWJDZNNVFDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 3-Acetylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9507 | RDKit |
| Molar Refractivity | 34.3235 | RDKit |
