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5-Chloro-4-Amino-2,1,3-Benzothiadiazole
CAS: 115398-34-0 | C6H4ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115398-34-0
Molecular Formula:
C6H4ClN3S
Molecular Mass:
185.64 g/mol
Names and Synonyms:
5-Chloro-4-Amino-2,1,3-Benzothiadiazole
2,1,3-Benzothiadiazol-4-amine, 5-chloro-
2,1,3-Benzothiadiazole, 4-amino-5-chloro-
5-Chloro-2,1,3-benzothiadiazol-4-amine
5-Chloro-4-amino-2,1,3-benzothiadiazole
4-Amino-5-chloro-2,1,3-benzothiadiazole
Identifiers:
SMILES:
Nc1c(Cl)ccc2nsnc12
InChI:
InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
Key Properties
Melting Point
92 °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 | 185.64 g/mol | CAS Common Chemistry |
| 185.63899999999998 g/mol | RDKit | |
| 184.981445808 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=NSN=C2C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MURNIACGGUSMAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 5-Chloro-4-amino-2,1,3-benzothiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| LogP | 1.9268999999999998 | RDKit |
| Molar Refractivity | 46.8374 | RDKit |
