2-Fluoro-1-methylpyridinium p-toluenesulfonate - ≥98% , CAS No.58086-67-2

CAS: 58086-67-2 Cat. No.: F139031 Molecular Weight: 283.32 Beilstein Registry Number: 4345357 EC Number: 261-108-3

GRADE & PURITY ≥98%

Synonyms

J-509354 | 2-fluoro-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate | SCHEMBL103421 | MFCD00011983 | 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate | 2-Fluoro-1-methylpyridinium tosylate | O-(Dichloro(methylthio)phenyl) O,O-diethyl phosphorothi

Storage

Protected from light,Room temperature,Argon charged,Cool

Shipped In

Normal

Specifications

Synonyms

J-509354 | 2-fluoro-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate | SCHEMBL103421 | MFCD00011983 | 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate | 2-Fluoro-1-methylpyridinium tosylate | O-(Dichloro(methylthio)phenyl) O, O-diethyl phosphorothi

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757664
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1F
• IUPAC Name: 2-fluoro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
• InChIKey: HQWDKLAIDBOLFE-UHFFFAOYSA-M
• INCHI: 1S/C7H8O3S.C6H7FN/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=C1F
• WGK Germany: 3
• Molecular Weight: 283.32
• Beilstein: 4345357
• Reaxy-Rn: 4345357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4345357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-methylpyridinium compounds
• Alternative Parents: 2-halopyridines Pyridinium derivatives Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: N-methylpyridinium - 2-halopyridine - Pyridinium - Aryl halide - Aryl fluoride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-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

• Solubility: Soluble in water (hydrolyzes), DMSO, dichloromethane, and acetonitrile.
• Sensitivity: Moisture sensitive;Light sensitive
• Melt Point(°C): 132 °C
• Molecular Weight: 283.320 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 283.068 Da
• Monoisotopic Mass: 283.068 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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