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3-Acetyl-2,5-Dichlorothiophene
CAS: 36157-40-1 | C6H4Cl2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36157-40-1
Molecular Formula:
C6H4Cl2OS
Molecular Mass:
195.07 g/mol
Names and Synonyms:
3-Acetyl-2,5-Dichlorothiophene
Ethanone, 1-(2,5-dichloro-3-thienyl)-
1-(2,5-Dichloro-3-thienyl)ethanone
2,5-Dichloro-3-thienyl methyl ketone
3-Acetyl-2,5-dichlorothiophene
2,5-Dichloro-3-acetylthiophene
1-(2,5-Dichlorothiophen-3-yl)ethanone
1-(2,5-Dichlorothiophen-3-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Cl)sc1Cl
InChI:
InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3
Key Properties
Boiling Point
120-122 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
39 °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 | 195.07 g/mol | CAS Common Chemistry |
| 193.935991108 g/mol | RDKit | |
| Boiling Point | 120-122 °C @ Press: 6 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.34350000000001 | RDKit |
