2-Mesityl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium chloride - ≥97% , CAS No.862893-81-0

CAS: 862893-81-0 Cat. No.: M469757 Molecular Weight: 263.77 EC Number: 693-317-4

GRADE & PURITY ≥97%

Synonyms

SCHEMBL21406089 | 2-Mesityl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium chloride | MFCD09787523 | E?-pyrrolo[2,1-c][1,2,4]triazol-4-ylium chloride | BS-46981 | 2-(2,4,6-Trimethyl-phenyl)-2,5,6,7-tetrahydro-pyrrolo[2,1-c][1,2,4]triazol-4-yliumchlo

Storage

Argon charged,Room temperature

Overview

Description

Catalyst for:Intermolecular hydroacylation of cyclopropenesCrossed acyloin condensationsDomino ring-opening redox amidation Knoevenagel condensationClaisen rearrangementLewis acid- and N-heterocyclic carbene-catalyzed cyclocondensation reactionBode catalyst for enantioselective cyclizations

Specifications

Synonyms

SCHEMBL21406089 | 2-Mesityl-2, 5, 6, 7-tetrahydropyrrolo[2, 1-c][1, 2, 4]triazol-4-ium chloride | MFCD09787523 | E?-pyrrolo[2, 1-c][1, 2, 4]triazol-4-ylium chloride | BS-46981 | 2-(2, 4, 6-Trimethyl-phenyl)-2, 5, 6, 7-tetrahydro-pyrrolo[2, 1-c][1, 2, 4]triazol-4-yliumchlo

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197824
• Canonical Smiles: CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C.[Cl-]
• IUPAC Name: 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;chloride
• InChIKey: KKBONGWVMVUYPA-UHFFFAOYSA-M
• INCHI: 1S/C14H18N3.ClH/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C.[Cl-]
• Molecular Weight: 263.77
• Reaxy-Rn: 15721959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15721959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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 sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 200-205℃
• Molecular Weight: 263.760 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 263.119 Da
• Monoisotopic Mass: 263.119 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 269.000
• 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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