Back to Search
3-Thiophenecarbonyl Chloride
CAS: 41507-35-1 | C5H3ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41507-35-1
Molecular Formula:
C5H3ClOS
Molecular Mass:
146.60 g/mol
Names and Synonyms:
3-Thiophenecarbonyl Chloride
3-Thiophenecarbonyl chloride
3-Thienoyl chloride
3-Thenoyl chloride
3-Thienylcarbonyl chloride
3-Thiophenecarboxylic acid chloride
3-Chlorocarbonylthiophene
Identifiers:
SMILES:
O=C(Cl)c1ccsc1
InChI:
InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H
Key Properties
Melting Point
50-52 °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 | 146.60 g/mol | CAS Common Chemistry |
| 146.59799999999998 g/mol | RDKit | |
| 145.959313396 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QTWBEVAYYDZLQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-52 °C | CAS Common Chemistry |
| Name | 3-Thiophenecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1271000000000004 | RDKit |
| Molar Refractivity | 34.502500000000005 | RDKit |
