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Molecule
5-Chloro-2-Benzothiazolamine
CAS: 20358-00-3 · C7H5ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20358-00-3
- Molecular Formula
- C7H5ClN2S
- Molecular Mass
- 184.65 g/mol
Identifiers
CAS Registry Number
20358-00-3
SMILES
N=c1[nH]c2cc(Cl)ccc2s1
InChI Key
AVVSRALHGMVQQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
Names and Synonyms
- 5-Chloro-2-Benzothiazolamine Synonym
- 2-Benzothiazolamine, 5-chloro- Synonym
- Benzothiazole, 2-amino-5-chloro- Synonym
- 5-Chloro-2-benzothiazolamine Synonym
- 2-Amino-5-chlorobenzothiazole Synonym
- 5-Chloro-2-aminobenzothiazole Synonym
- 5-Chloro-2-benzothiazolylamine Synonym
- NSC 44454 Synonym
- NSC 56970 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=2SC(=NC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AVVSRALHGMVQQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-benzothiazolamine | 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
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1
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200 ppm
180
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| 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.
External Resources
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MW = 184.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2S.
