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Molecule
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
Identifiers
CAS Registry Number
41507-35-1
SMILES
O=C(Cl)c1ccsc1
InChI Key
QTWBEVAYYDZLQL-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClOS/c6-5(7)4-1-2-8-3-4/h1-3H
Names and Synonyms
- 3-Thiophenecarbonyl Chloride Systematic Name
- 3-Thiophenecarbonyl chloride Synonym
- 3-Thienoyl chloride Synonym
- 3-Thenoyl chloride Synonym
- 3-Thienylcarbonyl chloride Synonym
- 3-Thiophenecarboxylic acid chloride Synonym
- 3-Chlorocarbonylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.60 g/mol | CAS Common Chemistry |
| 146.59799999999998 g/mol | RDKit | |
| 146.598 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 |
| 2.1271 | RDKit | |
| Molar Refractivity | 34.502500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.959313396 g/mol | RDKit |
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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 146.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3ClOS.
