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Molecule
2-Thiopheneacetyl Chloride
CAS: 39098-97-0 · C6H5ClOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39098-97-0
- Molecular Formula
- C6H5ClOS
- Molecular Mass
- 160.63 g/mol
Identifiers
CAS Registry Number
39098-97-0
SMILES
O=C(Cl)Cc1cccs1
InChI Key
AJYXPNIENRLELY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2
Names and Synonyms
- 2-Thiopheneacetyl Chloride Synonym
- 2-Thiopheneacetyl chloride Synonym
- 2-Thienylacetyl chloride Synonym
- Thienylacetyl chloride Synonym
- 2-(2-Thienyl)acetyl chloride Synonym
- Thiophene-2-acetic acid chloride Synonym
- Thiophen-2-ylacetyl chloride Synonym
- 2-(2-Thienyl)ethanoyl chloride Synonym
- 2-(Thiophen-2-yl)acetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.63 g/mol | CAS Common Chemistry |
| 160.625 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AJYXPNIENRLELY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiopheneacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.056 | RDKit |
| Molar Refractivity | 38.88300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 159.97496346 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 160.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClOS.
