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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 Mass:
132.62 g/mol
Names and Synonyms:
2-Chloro-3-Methylthiophene
Thiophene, 2-chloro-3-methyl-
2-Chloro-3-methylthiophene
Identifiers:
SMILES:
Cc1ccsc1Cl
InChI:
InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3
Key Properties
Boiling Point
53-54 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
153-157 °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 | 132.62 g/mol | CAS Common Chemistry |
| 132.615 g/mol | RDKit | |
| 131.98004884 g/mol | RDKit | |
| Boiling Point | 53-54 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1SC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQFADYXPELMVHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-157 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.709920000000001 | RDKit |
| Molar Refractivity | 34.065999999999995 | RDKit |
