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Molecule
2-Chloro-6-Nitrobenzothiazole
CAS: 2407-11-6 · C7H3ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2407-11-6
- Molecular Formula
- C7H3ClN2O2S
- Molecular Mass
- 214.63 g/mol
Identifiers
CAS Registry Number
2407-11-6
SMILES
O=[N+]([O-])c1ccc2nc(Cl)sc2c1
InChI Key
KUCSJGBXJBQHNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
Names and Synonyms
- 2-Chloro-6-Nitrobenzothiazole Synonym
- Benzothiazole, 2-chloro-6-nitro- Synonym
- 2-Chloro-6-nitrobenzothiazole Synonym
- 6-Nitro-2-chlorobenzothiazole Synonym
- NSC 503418 Synonym
- 2-Chloro-6-nitro-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.63 g/mol | CAS Common Chemistry |
| 214.633 g/mol | RDKit | |
| 216.516 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(Cl)SC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KUCSJGBXJBQHNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-nitrobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.8579000000000008 | RDKit |
| 2.8579 | RDKit | |
| Molar Refractivity | 51.28440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.960376016 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 214.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O2S.
