1-(Cyanomethyl)pyridinium Chloride - ≥98%(T) , CAS No.17281-59-3

CAS: 17281-59-3 Cat. No.: C154126 Molecular Weight: 154.6 Beilstein Registry Number: 20(5)5,305 EC Number: 241-312-9

GRADE & PURITY ≥98%(T)

Synonyms

A811447 | BS-53188 | D89308 | NSC296121 | NSC-296121 | MFCD00031933 | NSC 296121 | 1-(cyanomethyl)pyridin-1-iumchloride | 2-pyridin-1-ium-1-ylacetonitrile;chloride | SCHEMBL2207314 | cyanomethylpyridinium chloride | FT-0629274 | 1-(Cyanomethyl)pyridinium

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A811447 | BS-53188 | D89308 | NSC296121 | NSC-296121 | MFCD00031933 | NSC 296121 | 1-(cyanomethyl)pyridin-1-iumchloride | 2-pyridin-1-ium-1-ylacetonitrile;chloride | SCHEMBL2207314 | cyanomethylpyridinium chloride | FT-0629274 | 1-(Cyanomethyl)pyridinium

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488192486
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192486
• Canonical Smiles: C1=CC=[N+](C=C1)CC#N.[Cl-]
• IUPAC Name: 2-pyridin-1-ium-1-ylacetonitrile;chloride
• InChIKey: HEJOROWXIWLCMS-UHFFFAOYSA-M
• INCHI: 1S/C7H7N2.ClH/c8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,7H2;1H/q+1;/p-1
• Isomeric SMILES: C1=CC=[N+](C=C1)CC#N.[Cl-]
• Molecular Weight: 154.6
• Beilstein: 20(5)5,305
• Reaxy-Rn: 3728392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3728392&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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
• Sensitivity: Moisture sensitive
• Melt Point(°C): 174 °C
• Molecular Weight: 154.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.03 Da
• Monoisotopic Mass: 154.03 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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