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Molecule
2-Amino-5,6-Dichlorobenzothiazole
CAS: 24072-75-1 · C7H4Cl2N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24072-75-1
- Molecular Formula
- C7H4Cl2N2S
- Molecular Mass
- 219.10 g/mol
Identifiers
CAS Registry Number
24072-75-1
SMILES
N=c1[nH]c2cc(Cl)c(Cl)cc2s1
InChI Key
GHKHTBMTSUEBJD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)
Names and Synonyms
- 2-Amino-5,6-Dichlorobenzothiazole Synonym
- 2-Benzothiazolamine, 5,6-dichloro- Synonym
- Benzothiazole, 2-amino-5,6-dichloro- Synonym
- 5,6-Dichloro-2-benzothiazolamine Synonym
- 2-Amino-5,6-dichlorobenzothiazole Synonym
- 5,6-Dichloro-2-aminobenzothiazole Synonym
- 5,6-Dichloro-1,3-benzothiazol-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.10 g/mol | CAS Common Chemistry |
| 219.096 g/mol | RDKit | |
| 219.083 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=2N=C(SC2C=C1Cl)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GHKHTBMTSUEBJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | 2-Amino-5,6-dichlorobenzothiazole | 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 |
| 3.0157 | RDKit | |
| Molar Refractivity | 52.05040000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.947224488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 219.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2N2S.
