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6,7-Dichloro-2-Benzothiazolamine
CAS: 25150-27-0 | C7H4Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25150-27-0
Molecular Formula:
C7H4Cl2N2S
Molecular Mass:
219.10 g/mol
Names and Synonyms:
6,7-Dichloro-2-Benzothiazolamine
2-Benzothiazolamine, 6,7-dichloro-
Benzothiazole, 2-amino-6,7-dichloro-
6,7-Dichloro-2-benzothiazolamine
2-Amino-6,7-dichlorobenzothiazole
Identifiers:
SMILES:
N=c1[nH]c2ccc(Cl)c(Cl)c2s1
InChI:
InChI=1S/C7H4Cl2N2S/c8-3-1-2-4-6(5(3)9)12-7(10)11-4/h1-2H,(H2,10,11)
Key Properties
Melting Point
240-242 °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 | 219.10 g/mol | CAS Common Chemistry |
| 219.096 g/mol | RDKit | |
| 217.947224488 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2N=C(SC2C1Cl)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2N2S/c8-3-1-2-4-6(5(3)9)12-7(10)11-4/h1-2H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YKHFWFMWXBZUHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-242 °C | CAS Common Chemistry |
| Name | 6,7-Dichloro-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.01567 | RDKit |
| Molar Refractivity | 52.05040000000001 | RDKit |
