2-Chloro-1-methylpyridinium p-Toluenesulfonate - ≥98% , CAS No.7403-46-5

CAS: 7403-46-5 Cat. No.: C134736 Molecular Weight: 299.77 EC Number: 231-008-4

GRADE & PURITY ≥98%

Synonyms

2-Chloro-1-methylpyridin-1-ium 4-methylbenzenesulfonate | AKOS015840455 | 2-Chloro-1-methylpyridinium p-Toluenesulfonate | J-508616 | 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate | 2-Chloro-1-methylpyridinium p-toluenosulfonate | AS-11370 | 2-C

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Chloro-1-methylpyridin-1-ium 4-methylbenzenesulfonate | AKOS015840455 | 2-Chloro-1-methylpyridinium p-Toluenesulfonate | J-508616 | 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate | 2-Chloro-1-methylpyridinium p-toluenosulfonate | AS-11370 | 2-C

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1Cl
• IUPAC Name: 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
• InChIKey: KWNGIKVZXFFZNN-UHFFFAOYSA-M
• INCHI: 1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1Cl
• Molecular Weight: 299.77
• Reaxy-Rn: 3582533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3582533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds 2-halopyridines N-methylpyridinium compounds Pyridinium derivatives Aryl chlorides Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - N-methylpyridinium - 2-halopyridine - Toluene - Aryl chloride - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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: Moisture & Heat sensitive
• Melt Point(°C): 125 °C
• Molecular Weight: 299.770 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 299.038 Da
• Monoisotopic Mass: 299.038 Da
• Topological Polar Surface Area: 69.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 268.000
• 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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