3-Benzyl-4-methylthiazolium Chloride - ≥98% , CAS No.4209-18-1

CAS: 4209-18-1 Cat. No.: B152743 Molecular Weight: 225.73

GRADE & PURITY ≥98%

Synonyms

3-Benzyl-4-methylthiazol-3-ium chloride | B1940 | AS-64083 | 3-Benzyl-4-methylthiazol-3-iumchloride | 3-Benzyl-4-methylthiazolium Chloride | SCHEMBL3935033 | D88880 | DTXSID90489269 | 3-Benzyl-4-methyl-1,3-thiazol-3-ium chloride | MFCD01318305 | 3-benzyl-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Benzyl-4-methylthiazol-3-ium chloride | B1940 | AS-64083 | 3-Benzyl-4-methylthiazol-3-iumchloride | 3-Benzyl-4-methylthiazolium Chloride | SCHEMBL3935033 | D88880 | DTXSID90489269 | 3-Benzyl-4-methyl-1, 3-thiazol-3-ium chloride | MFCD01318305 | 3-benzyl-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767062
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767062
• Canonical Smiles: CC1=CSC=[N+]1CC2=CC=CC=C2.[Cl-]
• IUPAC Name: 3-benzyl-4-methyl-1,3-thiazol-3-ium;chloride
• InChIKey: ZGBNEPNQIDHABT-UHFFFAOYSA-M
• INCHI: 1S/C11H12NS.ClH/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11;/h2-6,8-9H,7H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: CC1=CSC=[N+]1CC2=CC=CC=C2.[Cl-]
• Molecular Weight: 225.73
• Reaxy-Rn: 3577169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3577169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Hygroscopic
• Molecular Weight: 225.740 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 225.038 Da
• Monoisotopic Mass: 225.038 Da
• Topological Polar Surface Area: 32.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 154.000
• 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

XLogP3