2-methoxy-2-methylpropane; [2-(2-aminoethyl)phenyl](chloro)palladium; {2-[2,6-bis(propan-2-yloxy)phenyl]phenyl}dicyclohexylphosphane

• ChemBase ID: 143014
• Molecular Formular: C43H65ClNO3PPd
• Molecular Mass: 816.827861
• Monoisotopic Mass: 815.34254526
• SMILES: CC(C)Oc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC(C)C.CC(C)(C)OC.c1ccc(c(c1)CCN)[Pd]Cl
• Canonical SMILES: CC(Oc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC(C)C)C.COC(C)(C)C.NCCc1ccccc1[Pd]Cl
• InChI: InChI=1S/C30H43O2P.C8H10N.C5H12O.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-4H,6-7,9H2;1-4H3;1H;/q;;;;+1/p-1
• InChIKey: OMMPYFRVDWZBNR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methylpropane; [2-(2-aminoethyl)phenyl](chloro)palladium; {2-[2,6-bis(propan-2-yloxy)phenyl]phenyl}dicyclohexylphosphane
• IUPAC Traditional name: [2-(2-aminoethyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-diisopropoxyphenyl)phenyl]phosphane; methyl tertiary-butyl ether
• Synonyms: (RuPhos) palladium(II) phenethylamine chloride; RuPhos Palladacycle; RuPhos precatalyst; (RuPhos) palladium(II) phenethylamine chloride (1:1 MTBE solvate); Chloro-(2-Dicyclohexylphosphino-2′,6′-diisopropoxy-1,1′-biphenyl)[2-(2-aminoethyl)phenyl]palladium(II) - methyl-t-butyl ether adduct; (2-二环己基膦-2′,6′-二异丙基-1,1′-联苯)[2-(2-氨基乙基)苯基)]钯(II)

Database IDs

• MDL Number: MFCD12545955
• PubChem SID: 162237238
• PubChem CID: 66572931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5759554
• LogD (pH = 7.4): 7.7609034
• Log P: 7.8186
• Molar Refractivity: 140.3951 cm^3
• Polarizability: 57.13569 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180-200 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C38H53ClNO2PPd · CH3OC4H9

DETAILS

Sigma Aldrich - 707589

Application
Catalyst for Buchwald-Hartwig amination reaction.
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.