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2-Acetyl-5-Chlorothiophene
CAS: 6310-09-4 | C6H5ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6310-09-4
Molecular Formula:
C6H5ClOS
Molecular Mass:
160.63 g/mol
Names and Synonyms:
2-Acetyl-5-Chlorothiophene
Ethanone, 1-(5-chloro-2-thienyl)-
Ketone, 5-chloro-2-thienyl methyl
1-(5-Chloro-2-thienyl)ethanone
2-Acetyl-5-chlorothiophene
5-Chloro-2-acetylthiophene
2-Chloro-5-acetylthiophene
NSC 43020
1-(5-Chlorothiophen-2-yl)ethanone
1-(5-Chlorothiophen-2-yl)ethan-1-one
1-(5-Chlorothien-2-yl)-1-ethanone
Identifiers:
SMILES:
CC(=O)c1ccc(Cl)s1
InChI:
InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
Key Properties
Boiling Point
95-96 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
52 °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 | 160.63 g/mol | CAS Common Chemistry |
| 160.625 g/mol | RDKit | |
| 159.97496346 g/mol | RDKit | |
| 160.615 g/mol | chempirical lib | |
| Boiling Point | 95-96 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC(Cl)=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTZGPEHWQCRXGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 2-Acetyl-5-chlorothiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| 42.37 Ų | chempirical lib | |
| LogP | 2.6041000000000007 | RDKit |
| 2.6041 | RDKit | |
| 2.2 | chempirical lib | |
| Molar Refractivity | 39.333500000000015 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib |
Related Molecules
Other compounds with formula C6H5ClOS
