di-tert-butyl[2-(2-methylphenyl)phenyl]phosphane

• ChemBase ID: 141333
• Molecular Formular: C21H29P
• Molecular Mass: 312.428721
• Monoisotopic Mass: 312.20068756
• SMILES: Cc1ccccc1c1ccccc1P(C(C)(C)C)C(C)(C)C
• Canonical SMILES: Cc1ccccc1c1ccccc1P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H29P/c1-16-12-8-9-13-17(16)18-14-10-11-15-19(18)22(20(2,3)4)21(5,6)7/h8-15H,1-7H3
• InChIKey: UJONYAVMBYXBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl[2-(2-methylphenyl)phenyl]phosphane
• IUPAC Traditional name: di-tert-butyl[2-(2-methylphenyl)phenyl]phosphane
• Synonyms: Di-tert-butyl(2'-methyl-[1,1'-biphenyl]-2-yl)phosphine; t-Butyl MePhos; tBuMePhos; 2-Di-tert-butylphosphino-2′-methylbiphenyl; 2-(Di-tert-butylphosphino)-2'-methylbiphenyl; 2-二叔丁基膦-2′-甲基联苯; 2-(二-叔丁膦)-2'-甲基联苯

Database IDs

• CAS Number: 255837-19-5
• MDL Number: MFCD03453047
• PubChem SID: 162235567
• PubChem CID: 2734937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1575055
• LogD (pH = 7.4): 5.40084
• Log P: 5.5624
• Molar Refractivity: 99.8563 cm^3
• Polarizability: 40.686813 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-93°C; 90-95 °C
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction; Heck Reaction; Reductions

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C21H29P

DETAILS

Sigma Aldrich - 695211

Application
A ligand for the palladium-catalyzed monoarylation of malonate esters, 1,3-diketones and isolated nitroalkanes.
Packaging
1 g in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.