1,3-Bis[2,6-bis(1-ethylpropyl)phenyl]imidazolium chloride - ≥98% , CAS No.1157867-61-2

CAS: 1157867-61-2 Cat. No.: B281478 Molecular Weight: 537.26 EC Number: 694-491-4

GRADE & PURITY ≥98%

Synonyms

MFCD27978383 | 1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-ium;chloride | EN300-7481966 | C35H53ClN2 | F11584 | 1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride | SCHEMBL17329311 | Z3244827496 | IPent-HCl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application：

1,3-Bis(2,6-di(3-pentyl)phenyl)imidazolium chloride is an NHC ligand used in a variety of Pd catalyzed cross-coupling reactions.

Specifications

Synonyms

MFCD27978383 | 1, 3-bis[2, 6-di(pentan-3-yl)phenyl]imidazol-1-ium;chloride | EN300-7481966 | C35H53ClN2 | F11584 | 1, 3-Bis(2, 6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride | SCHEMBL17329311 | Z3244827496 | IPent-HCl

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202566
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202566
• Canonical Smiles: CCC(CC)C1=C(C(=CC=C1)C(CC)CC)N2C=C[N+](=C2)C3=C(C=CC=C3C(CC)CC)C(CC)CC.[Cl-]
• IUPAC Name: 1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-ium;chloride
• InChIKey: ODQOSTRWDUNLQB-UHFFFAOYSA-M
• INCHI: 1S/C35H53N2.ClH/c1-9-26(10-2)30-19-17-20-31(27(11-3)12-4)34(30)36-23-24-37(25-36)35-32(28(13-5)14-6)21-18-22-33(35)29(15-7)16-8;/h17-29H,9-16H2,1-8H3;1H/q+1;/p-1
• Isomeric SMILES: CCC(CC)C1=C(C(=CC=C1)C(CC)CC)N2C=C[N+](=C2)C3=C(C=CC=C3C(CC)CC)C(CC)CC.[Cl-]
• Molecular Weight: 537.26
• Reaxy-Rn: 23039784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23039784&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 N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Phenylpropane - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organic cation - 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

• Melt Point(°C): 362-364 °C
• Molecular Weight: 537.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 14
• Exact Mass: 536.39 Da
• Monoisotopic Mass: 536.39 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 510.000
• 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