1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride - ≥97% , CAS No.250285-32-6

CAS: 250285-32-6 Cat. No.: B115648 Molecular Weight: 425.05 EC Number: 627-434-9

GRADE & PURITY ≥97%

Synonyms

FT-0647536 | 1,3-Bis(2,6-diisopropylphenyl)imidazol-1-ium chloride | E?-imidazol-1-ylium chloride | 2,5-Bis(2,6-diisopropylphenyl)imidazolium chloride | 1,3-bis(2,6-diisopropylphenyl)-1h-imidazol-3-ium chloride | EN300-264573 | SCHEMBL360316 | DS-1503 | 1

Storage

Desiccated,Room temperature

Shipped In

Normal

Overview

Used with palladium acetate to generate an N-heterocyclic carbene catalyst for carbonylative cross-coupling of pyridyl halides with aryl boronic acids.

Specifications

Synonyms

FT-0647536 | 1, 3-Bis(2, 6-diisopropylphenyl)imidazol-1-ium chloride | E?-imidazol-1-ylium chloride | 2, 5-Bis(2, 6-diisopropylphenyl)imidazolium chloride | 1, 3-bis(2, 6-diisopropylphenyl)-1h-imidazol-3-ium chloride | EN300-264573 | SCHEMBL360316 | DS-1503 | 1

Specifications & Purity

≥97%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761222
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761222
• Canonical Smiles: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.[Cl-]
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloride
• InChIKey: AVJBQMXODCVJCJ-UHFFFAOYSA-M
• INCHI: 1S/C27H37N2.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-21H,1-8H3;1H/q+1;/p-1
• Isomeric SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.[Cl-]
• WGK Germany: 3
• Molecular Weight: 425.05
• Reaxy-Rn: 8460977
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8460977&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenylpropanes Cumenes N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Phenylpropane - Cumene - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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 Methanol
• Sensitivity: Hygroscopic.
• Melt Point(°C): 278°C
• Molecular Weight: 425.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 424.265 Da
• Monoisotopic Mass: 424.265 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 421.000
• 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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