2-(dicyclohexylphosphanyl)-1-(2,4,6-trimethylphenyl)-1H-imidazole

• ChemBase ID: 141269
• Molecular Formular: C24H35N2P
• Molecular Mass: 382.521861
• Monoisotopic Mass: 382.25378576
• SMILES: Cc1cc(c(c(c1)C)n1ccnc1P(C1CCCCC1)C1CCCCC1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1ccnc1P(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C24H35N2P/c1-18-16-19(2)23(20(3)17-18)26-15-14-25-24(26)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h14-17,21-22H,4-13H2,1-3H3
• InChIKey: ZRVANNJGPCSNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dicyclohexylphosphanyl)-1-(2,4,6-trimethylphenyl)-1H-imidazole
• IUPAC Traditional name: 2-(dicyclohexylphosphanyl)-1-(2,4,6-trimethylphenyl)imidazole
• Synonyms: cataCXium® PICy; 2-(Dicyclohexylphosphino)-1-mesityl-1H-imidazole; 2-(Dicyclohexylphosphino)-1-(2,4,6-trimethyl-phenyl)-1H-imidazole; 2-(二环己基膦)-1-均三甲苯基-1H-咪唑; 2-(二环己基膦)-1-(2,4,6-三甲基-苯基)-1H-咪唑

Database IDs

• CAS Number: 794527-14-3
• MDL Number: MFCD06658125
• Beilstein Number: 9956113
• PubChem SID: 162235504
• PubChem CID: 53411819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7489915
• LogD (pH = 7.4): 6.5961056
• Log P: 6.6538
• Molar Refractivity: 126.543 cm^3
• Polarizability: 46.118896 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C24H35N2P

DETAILS

Sigma Aldrich - 672122

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
Legal Information
WO 2004/101581
cataCXium is a registered trademark of Evonik Degussa GmbH
Application
Catalyst for coupling reactions of aryl chlorides1
Protocols & Applications
Efficient Suzuki Coupling with cataCXium Ligands and Complexes