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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
Names and Synonyms:
2-Amino-6-Chlorobenzothiazole
2-Benzothiazolamine, 6-chloro-
Benzothiazole, 2-amino-6-chloro-
6-Chloro-2-benzothiazolamine
2-Amino-6-chlorobenzothiazole
6-Chloro-2-benzothiazolylamine
6-Chloro-1,3-benzothiazol-2-ylamine
6-Chloro-2-aminobenzothiazole
6-Chloro-1,3-benzothiazol-2-amine
SKA 3
6-Chlorobenzo[d]thiazol-2-amine
2-Amino-6-chloro-1,3-benzothiazole
Identifiers:
SMILES:
N=c1[nH]c2ccc(Cl)cc2s1
InChI:
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Key Properties
Melting Point
198 °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
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| 183.98619684 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.040400000000005 | RDKit |
