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Molecule
2-(Chloromethyl)Thiophene
CAS: 765-50-4 · C5H5ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 765-50-4
- Molecular Formula
- C5H5ClS
- Molecular Mass
- 132.62 g/mol
Identifiers
CAS Registry Number
765-50-4
SMILES
ClCc1cccs1
InChI Key
FUOHKPSBGLXIRL-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2
Names and Synonyms
- 2-(Chloromethyl)Thiophene Synonym
- Thiophene, 2-(chloromethyl)- Synonym
- 2-(Chloromethyl)thiophene Synonym
- Thenyl chloride Synonym
- 2-Thenyl chloride Synonym
- 2-Thienylmethyl chloride Synonym
- 2-Thiophenemethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.62 g/mol | CAS Common Chemistry |
| 132.61499999999998 g/mol | RDKit | |
| 132.615 g/mol | RDKit | |
| Canonical SMILES | ClCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUOHKPSBGLXIRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4869000000000003 | RDKit |
| 2.4869 | RDKit | |
| Molar Refractivity | 33.876 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 131.98004884 g/mol | RDKit |
| Boiling Point | 80-81 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 132.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClS.
