2-(dicyclohexylphosphanyl)-1-phenyl-1H-pyrrole

• ChemBase ID: 141305
• Molecular Formular: C22H30NP
• Molecular Mass: 339.454061
• Monoisotopic Mass: 339.2115866
• SMILES: c1ccc(cc1)n1cccc1P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(c1cccn1c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C22H30NP/c1-4-11-19(12-5-1)23-18-10-17-22(23)24(20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1,4-5,10-12,17-18,20-21H,2-3,6-9,13-16H2
• InChIKey: RVFZOTGUPNHVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dicyclohexylphosphanyl)-1-phenyl-1H-pyrrole
• IUPAC Traditional name: 2-(dicyclohexylphosphanyl)-1-phenylpyrrole
• Synonyms: cataCXium® PCy; 2-(Dicyclohexylphosphino)-1-phenyl-1H-pyrrole; 2-(二环己基膦酰基)-1-苯基-1H-吡咯

Database IDs

• CAS Number: 672937-60-9
• MDL Number: MFCD05861613
• Beilstein Number: 9649724
• PubChem SID: 162235539
• PubChem CID: 12140166

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.586206
• LogD (pH = 7.4): 5.586299
• Log P: 5.5863
• Molar Refractivity: 113.0034 cm^3
• Polarizability: 41.7543 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Ligand For: Aminations; Heck Reaction; Suzuki-Miyaura Coupling

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): C22H30NP

DETAILS

Sigma Aldrich - 672017

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
Protocols & Applications
Efficient Suzuki Coupling with cataCXium Ligands and Complexes