Back to Search
2-Amino-4-Chlorobenzothiazole
CAS: 19952-47-7 | C7H5ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19952-47-7
Molecular Formula:
C7H5ClN2S
Molecular Mass:
184.65 g/mol
Names and Synonyms:
2-Amino-4-Chlorobenzothiazole
2-Benzothiazolamine, 4-chloro-
Benzothiazole, 2-amino-4-chloro-
4-Chloro-2-benzothiazolamine
2-Amino-4-chlorobenzothiazole
4-Chloro-1,3-benzothiazol-2-ylamine
(4-Chlorobenzothiazol-2-yl)amine
4-Chloro-1,3-benzothiazol-2-amine
2-Amino-4-chloro-1,3-benzothiazole
4-Chlorobenzo[d]thiazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c2c(Cl)cccc2s1
InChI:
InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
Key Properties
Melting Point
203 °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 | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| 183.98619684 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC=2SC(=NC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OEQQFQXMCPMEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 2-Amino-4-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 |
| Molar Refractivity | 47.040400000000005 | RDKit |
