1,3-Di-t-butylbenzimidazolium chloride - ≥97% , CAS No.946607-10-9

CAS: 946607-10-9 Cat. No.: D281636 Molecular Weight: 266.81 EC Number: 691-395-4

GRADE & PURITY ≥97%

Synonyms

1,3-di-tert-butyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylium chloride | 1,3-Di-tert-butylbenzimidazolium chloride

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Application

Reactant for preparation of:

NHC borane complexes by Lewis base exchange

Fluorescent 5,5′-bibenzimidazolylidenes

Donor-acceptor triazenes 

Specifications

Synonyms

1, 3-di-tert-butyl-2, 3-dihydro-1H-1, 3-benzodiazol-2-ylium chloride | 1, 3-Di-tert-butylbenzimidazolium chloride

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C=[N+](C2=CC=CC=C21)C(C)(C)C.[Cl-]
• IUPAC Name: 1,3-ditert-butylbenzimidazol-3-ium;chloride
• InChIKey: CMQDFXSMZLANNA-UHFFFAOYSA-M
• INCHI: 1S/C15H23N2.ClH/c1-14(2,3)16-11-17(15(4,5)6)13-10-8-7-9-12(13)16;/h7-11H,1-6H3;1H/q+1;/p-1
• Isomeric SMILES: CC(C)(C)N1C=[N+](C2=CC=CC=C21)C(C)(C)C.[Cl-]
• Molecular Weight: 266.81
• Reaxy-Rn: 11265450
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11265450&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: N-substituted imidazoles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: air sensitive
• Melt Point(°C): 204 °C
• Molecular Weight: 266.810 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 266.155 Da
• Monoisotopic Mass: 266.155 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 244.000
• 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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