2-Chloro-5-nitrobenzothiazole
Product Specifications
- CAS
- 3622-38-6
- MF
- C7H3ClN2O2S
- Appearance
- off-white solid
- Synonym(s)
- Benzothiazole, 2-chloro-5-nitro-; 2-chloro-5-nitrobenzo[d]thiazole; 2-chloro-5-nitro-1,3-benzothiazole
- Shipping
- ambient temperature
- Storage
- 2-8°C
A benzothiazole ring substituted by chlorine and a nitro group is registered as 2-Chloro-5-nitrobenzothiazole. Its CAS number is 3622-38-6, formula C7H3ClN2O2S, and PubChem record CID 11413249. The exact graph appears as C1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)Cl; InChIKey BSHJRTMGKFPQGZ-UHFFFAOYSA-N represents the same identity.
Benzothiazole consists of a benzene ring fused to a five-membered ring containing sulfur and nitrogen. In the numbered system, chlorine attaches at position 2 within the heterocyclic portion and the nitro substituent occupies position 5 on the benzene portion. The bracketed positive and negative charges in the SMILES are the conventional internal representation of the nitro group. They do not indicate a detached ionic partner, since the notation contains no dot-separated fragment. The public identity has no isotope label or specified stereochemical layer. Its fused framework is aromatic.
The formula confirms seven carbons, three hydrogens, one chlorine, two nitrogens, two oxygens, and one sulfur, but it cannot express the two substituent positions. The locanted name and SMILES add that missing topological detail. PubChem CID 11413249 then anchors the full fused-ring graph, while CAS 3622-38-6 supplies the registry association. InChIKey BSHJRTMGKFPQGZ-UHFFFAOYSA-N acts as an additional exact-match token. This combination preserves the difference between 2-chloro-5-nitrobenzothiazole and benzothiazoles carrying the same groups at other ring positions.