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2-(Chloromethyl)Thiophene
CAS: 765-50-4 | C5H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
765-50-4
Molecular Formula:
C5H5ClS
Molecular Weight:
132.61499999999998 g/mol
Names and Synonyms:
2-(Chloromethyl)Thiophene
Thiophene, 2-(chloromethyl)-
2-(Chloromethyl)thiophene
Thenyl chloride
2-Thenyl chloride
2-Thienylmethyl chloride
2-Thiophenemethyl chloride
Identifiers:
SMILES:
ClCc1cccs1
InChI:
InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.62 g/mol | Legacy Database |
| cas-boiling-point | 80-81 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | ClCC=1SC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FUOHKPSBGLXIRL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Chloromethyl)thiophene None | Legacy Database |
| LogP | 2.4869000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.61499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.98004884 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.876 | RDKit |
