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Molecule
2-Chloro-4-Methylbenzothiazole
CAS: 3622-32-0 · C8H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3622-32-0
- Molecular Formula
- C8H6ClNS
- Molecular Mass
- 183.66 g/mol
Identifiers
CAS Registry Number
3622-32-0
SMILES
Cc1cccc2sc(Cl)nc12
InChI Key
NYNLRPVNVRAELQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
Names and Synonyms
- 2-Chloro-4-Methylbenzothiazole Systematic Name
- Benzothiazole, 2-chloro-4-methyl- Synonym
- 2-Chloro-4-methylbenzothiazole Synonym
- 2-Chloro-4-methyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.66 g/mol | CAS Common Chemistry |
| 183.663 g/mol | RDKit | |
| 185.546 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=2C(S1)=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYNLRPVNVRAELQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.258120000000001 | RDKit |
| 3.2581 | RDKit | |
| Molar Refractivity | 49.367000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 182.990947872 g/mol | RDKit |
| Boiling Point | 130 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.66 g/mol. Edit any field — others recompute live.
Related
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