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

• ChemBase ID: 141301
• Molecular Formular: C19H28NOP
• Molecular Mass: 317.405481
• Monoisotopic Mass: 317.19085115
• SMILES: CC(C)(C)P(c1cccn1c1ccccc1OC)C(C)(C)C
• Canonical SMILES: COc1ccccc1n1cccc1P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3
• InChIKey: JALZQSOGOMZLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(di-tert-butylphosphanyl)-1-(2-methoxyphenyl)-1H-pyrrole
• IUPAC Traditional name: 2-(di-tert-butylphosphanyl)-1-(2-methoxyphenyl)pyrrole
• Synonyms: cataCXium® POMetB; 2-(Di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole; 2-(二叔丁基膦)-1-(2-甲氧苯基)-1H-吡咯

Database IDs

• CAS Number: 1053658-91-5
• MDL Number: MFCD06798301
• PubChem SID: 162235535
• PubChem CID: 46919526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6159537
• LogD (pH = 7.4): 3.6159995
• Log P: 3.616
• Molar Refractivity: 105.1478 cm^3
• Polarizability: 38.332092 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Ligand For: Buchwald-Hartwig Cross Coupling Reaction

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): C19H28NOP

DETAILS

Sigma Aldrich - 672564

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