3-Methylbenzothiazolium Iodide - ≥98%(T) , CAS No.2786-31-4

CAS: 2786-31-4 Cat. No.: M158489 Molecular Weight: 277.12 EC Number: 220-505-1 PubChem CID: 2735081

GRADE & PURITY ≥98%(T)

Synonyms

Benzothiazolium, 3-methyl-, iodide (1:1) | FT-0616131 | Benzothiazolium, 3-methyl-, iodide | Z56791134 | 3-Methylbenzothiazolium iodide | DTXSID20883892 | M1131 | NSC141732 | NSC-141732 | AS-64476 | 3-Methylbenzo[d]thiazol-3-ium iodide | Benzothiazole met

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

3-Methylbenzothiazolium iodide, is used as a pharmaceutical intermediate and also in organic chemical synthesis.

Specifications

Synonyms

Benzothiazolium, 3-methyl-, iodide (1:1) | FT-0616131 | Benzothiazolium, 3-methyl-, iodide | Z56791134 | 3-Methylbenzothiazolium iodide | DTXSID20883892 | M1131 | NSC141732 | NSC-141732 | AS-64476 | 3-Methylbenzo[d]thiazol-3-ium iodide | Benzothiazole met

Specifications & Purity

≥98%(T)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488192700
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192700
• Canonical Smiles: C[N+]1=CSC2=CC=CC=C21.[I-]
• IUPAC Name: 3-methyl-1,3-benzothiazol-3-ium;iodide
• InChIKey: SGYIRNXZLWJMCR-UHFFFAOYSA-M
• INCHI: 1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+]1=CSC2=CC=CC=C21.[I-]
• PubChem CID: 2735081
• Molecular Weight: 277.12
• Reaxy-Rn: 3917816

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in hot methanol- almost transparency.
• Sensitivity: Light sensitive
• Melt Point(°C): 208-210℃
• Molecular Weight: 277.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 276.942 Da
• Monoisotopic Mass: 276.942 Da
• Topological Polar Surface Area: 32.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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