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2-Thiopheneacetyl Chloride
CAS: 39098-97-0 | C6H5ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39098-97-0
Molecular Formula:
C6H5ClOS
Molecular Mass:
160.63 g/mol
Names and Synonyms:
2-Thiopheneacetyl Chloride
2-Thiopheneacetyl chloride
2-Thienylacetyl chloride
Thienylacetyl chloride
2-(2-Thienyl)acetyl chloride
Thiophene-2-acetic acid chloride
Thiophen-2-ylacetyl chloride
2-(2-Thienyl)ethanoyl chloride
2-(Thiophen-2-yl)acetyl chloride
Identifiers:
SMILES:
O=C(Cl)Cc1cccs1
InChI:
InChI=1S/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2
Key Properties
Boiling Point
105-106 °C @ Press: 22 Torr
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 | |
| Boiling Point | 105-106 °C @ Press: 22 Torr | CAS Common Chemistry |
| 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 | RDKit |
