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2-Chloro-3-Methylthiophene
CAS: 14345-97-2 | C5H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14345-97-2
Molecular Formula:
C5H5ClS
Molecular Weight:
132.615 g/mol
Names and Synonyms:
2-Chloro-3-Methylthiophene
2-Chloro-3-methylthiophene
Thiophene, 2-chloro-3-methyl-
Identifiers:
SMILES:
Cc1ccsc1Cl
InChI:
InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.62 g/mol | Legacy Database |
| cas-boiling-point | 53-54 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | ClC=1SC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KQFADYXPELMVHE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 153-157 °C None | Legacy Database |
| cas-name | 2-Chloro-3-methylthiophene None | Legacy Database |
| LogP | 2.709920000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.615 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 | 0 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 | 34.065999999999995 | RDKit |
