Back to Search
Molecule
2-Amino-6-Chlorobenzothiazole
CAS: 95-24-9 · C7H5ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-24-9
- Molecular Formula
- C7H5ClN2S
- Molecular Mass
- 184.65 g/mol
Identifiers
CAS Registry Number
95-24-9
SMILES
N=c1[nH]c2ccc(Cl)cc2s1
InChI Key
VMNXKIDUTPOHPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Names and Synonyms
- 2-Amino-6-Chlorobenzothiazole Systematic Name
- 2-Benzothiazolamine, 6-chloro- Synonym
- Benzothiazole, 2-amino-6-chloro- Synonym
- 6-Chloro-2-benzothiazolamine Synonym
- 2-Amino-6-chlorobenzothiazole Synonym
- 6-Chloro-2-benzothiazolylamine Synonym
- 6-Chloro-1,3-benzothiazol-2-ylamine Synonym
- 6-Chloro-2-aminobenzothiazole Synonym
- 6-Chloro-1,3-benzothiazol-2-amine Synonym
- SKA 3 Synonym
- 6-Chlorobenzo[d]thiazol-2-amine Synonym
- 2-Amino-6-chloro-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| 184.641 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VMNXKIDUTPOHPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 2-Amino-6-chlorobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.3622700000000005 | RDKit |
| 2.3623 | RDKit | |
| Molar Refractivity | 47.040400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.98619684 g/mol | RDKit |
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
Convert
Quick conversion
MW = 184.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2S.
