2-(di-tert-butylphosphanyl)-1-phenyl-1H-pyrrole

• ChemBase ID: 141151
• Molecular Formular: C18H26NP
• Molecular Mass: 287.379501
• Monoisotopic Mass: 287.18028647
• SMILES: CC(C)(C)P(c1cccn1c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1cccn1c1ccccc1)(C)C
• InChI: InChI=1S/C18H26NP/c1-17(2,3)20(18(4,5)6)16-13-10-14-19(16)15-11-8-7-9-12-15/h7-14H,1-6H3
• InChIKey: DVVDGSKDQGMLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(di-tert-butylphosphanyl)-1-phenyl-1H-pyrrole
• IUPAC Traditional name: 2-(di-tert-butylphosphanyl)-1-phenylpyrrole
• Synonyms: N-Phenyl-2-(di-tert-butylphosphino)pyrrole; N-Phenylpyrrol-2-yldi-tert-butylphosphine; cataCXium® PtB; phosphine ligands; 2-(Di-tert-butyl-phosphino)-1-phenyl-1H-pyrrole; 2-(二叔丁基膦)-1-苯基-1H-吡咯

Database IDs

• CAS Number: 672937-61-0
• MDL Number: MFCD05861612
• Beilstein Number: 9626114
• PubChem SID: 162235386
• PubChem CID: 11403475

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8686502
• LogD (pH = 7.4): 3.8686993
• Log P: 3.8687
• Molar Refractivity: 98.6846 cm^3
• Polarizability: 35.85342 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Ligand For: Buchwald-Hartwig Cross Coupling Reaction; Dehydrogenation; 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): C18H26NP

DETAILS

Sigma Aldrich - 672661

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