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

• ChemBase ID: 141303
• Molecular Formular: C22H28NP
• Molecular Mass: 337.438181
• Monoisotopic Mass: 337.19593653
• SMILES: CC(C)(C)P(c1cc2ccccc2n1c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1cc2c(n1c1ccccc1)cccc2)(C)C
• InChI: InChI=1S/C22H28NP/c1-21(2,3)24(22(4,5)6)20-16-17-12-10-11-15-19(17)23(20)18-13-8-7-9-14-18/h7-16H,1-6H3
• InChIKey: HDZRDZCQFYUOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(di-tert-butylphosphanyl)-1-phenyl-1H-indole
• IUPAC Traditional name: 2-(di-tert-butylphosphanyl)-1-phenylindole
• Synonyms: N-Phenyl-2-(di-tert-butylphosphino)indole; N-Phenylindol-2-yl-di-tert-butylphosphine; cataCXium® PIntB; 2-(Di-tert-butylphosphino)-1-phenylindole; 2-二叔丁基膦-1-苯基吲哚

Database IDs

• CAS Number: 740815-37-6
• MDL Number: MFCD06798302
• Beilstein Number: 9924511
• PubChem SID: 162235537
• PubChem CID: 11175133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9632816
• LogD (pH = 7.4): 4.9632998
• Log P: 4.9633
• Molar Refractivity: 115.0123 cm^3
• Polarizability: 43.460064 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; Sonogashira Coupling; 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): C22H28NP

DETAILS

Sigma Aldrich - 672343

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