1,3-dicyclohexyl-3H-1λ5,3-benzodiazol-1-ylium chloride

• ChemBase ID: 140422
• Molecular Formular: C19H27ClN2
• Molecular Mass: 318.88408
• Monoisotopic Mass: 318.18627655
• SMILES: c1ccc2c(c1)n(c[n+]2C1CCCCC1)C1CCCCC1.[Cl-]
• Canonical SMILES: C1CCC(CC1)n1c[n+](c2c1cccc2)C1CCCCC1.[Cl-]
• InChI: InChI=1S/C19H27N2.ClH/c1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h7-8,13-17H,1-6,9-12H2;1H/q+1;/p-1
• InChIKey: JACUDTKAZHCIPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyclohexyl-3H-1λ^5,3-benzodiazol-1-ylium chloride
• IUPAC Traditional name: 1,3-dicyclohexyl-1λ^5,3-benzodiazol-1-ylium chloride
• Synonyms: 1,3-Dicyclohexylbenzimidazolium chloride; 1,3-二环己基氯化苯并咪唑鎓

Database IDs

• CAS Number: 1034449-15-4
• MDL Number: MFCD08705248
• PubChem SID: 24885164; 162234666
• PubChem CID: 16218267

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1769437
• LogD (pH = 7.4): 1.1769437
• Log P: 1.1769437
• Molar Refractivity: 87.0863 cm^3
• Polarizability: 35.47584 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C19H27ClN2

DETAILS

Sigma Aldrich - 673404

Packaging
500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.
Application

• Catalyst in rhodium-N-heterocyclic carbene complex-catalyzed O-arylation of phenols with arylbromides1
• Reactant in preparation of Pd-PEPPSI complexes for catalysis of cross-coupling reactions2