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Molecule
3-Acetyl-2,5-Dichlorothiophene
CAS: 36157-40-1 · C6H4Cl2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36157-40-1
- Molecular Formula
- C6H4Cl2OS
- Molecular Mass
- 195.07 g/mol
Identifiers
CAS Registry Number
36157-40-1
SMILES
CC(=O)c1cc(Cl)sc1Cl
InChI Key
GYFDNIRENHZKGR-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3
Names and Synonyms
- 3-Acetyl-2,5-Dichlorothiophene Systematic Name
- Ethanone, 1-(2,5-dichloro-3-thienyl)- Synonym
- 1-(2,5-Dichloro-3-thienyl)ethanone Synonym
- 2,5-Dichloro-3-thienyl methyl ketone Synonym
- 3-Acetyl-2,5-dichlorothiophene Synonym
- 2,5-Dichloro-3-acetylthiophene Synonym
- 1-(2,5-Dichlorothiophen-3-yl)ethanone Synonym
- 1-(2,5-Dichlorothiophen-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.07 g/mol | CAS Common Chemistry |
| 196.95 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(Cl)SC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYFDNIRENHZKGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 3-Acetyl-2,5-dichlorothiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.257500000000001 | RDKit |
| 3.2575 | RDKit | |
| Molar Refractivity | 44.34350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 193.935991108 g/mol | RDKit |
| Boiling Point | 120-122 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 195.07 g/mol. Edit any field — others recompute live.
