2-methoxy-2-methylpropane; [2-(2-aminoethyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane

• ChemBase ID: 144585
• Molecular Formular: C39H57ClNO3PPd
• Molecular Mass: 760.721541
• Monoisotopic Mass: 759.279945
• SMILES: CC(C)(C)OC.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.c1ccc(c(c1)CCN)[Pd]Cl
• Canonical SMILES: COC(C)(C)C.COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.NCCc1ccccc1[Pd]Cl
• InChI: InChI=1S/C26H35O2P.C8H10N.C5H12O.ClH.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;9-7-6-8-4-2-1-3-5-8;1-5(2,3)6-4;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-4H,6-7,9H2;1-4H3;1H;/q;;;;+1/p-1
• InChIKey: CLLOZWOLUBODPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methylpropane; [2-(2-aminoethyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane
• IUPAC Traditional name: [2-(2-aminoethyl)phenyl](chloro)palladium; methyl tertiary-butyl ether; sphos
• Synonyms: SPhos Palladacycle; SPhos precatalyst; (2-Dicyclohexylphosphino-2′,6′-dimethoxy-1,1′-biphenyl)[2-(2-aminoethylphenyl)]palladium(II) chloride - methyl-t-butyl ether adduct; (SPhos) palladium(II) phenethylamine chloride (1:1 MTBE solvate); Chloro(2-dicyclohexylphosphino-2′,6′-dimethoxy-1,1′-biphenyl)[2-(2-aminoethylphenyl)]palladium(II) - methyl-t-butyl ether adduct; (2-二环己基膦基-2′,6′-二甲氧基-1,1′-联苯基)[2-(2-氨基乙基苯基)]氯化钯(II) - 甲基-叔-丁基醚加合物; (SPhos) 钯(II) 苯乙胺氯化物（1:1 MTBE 溶剂化物）; 氯(2-二环己基膦基-2′,6′-二甲氧基-1,1′-联苯基)[2-(2-氨基乙基苯基)]钯(II) - 甲基--叔丁基醚加合物

Database IDs

• MDL Number: MFCD15144765
• PubChem SID: 162238797
• PubChem CID: 71311105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0310125
• LogD (pH = 7.4): 6.242745
• Log P: 6.3074
• Molar Refractivity: 122.0603 cm^3
• Polarizability: 49.74943 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-170 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Linear Formula: C34H45ClNO2PPd · CH3OC4H9

DETAILS

Sigma Aldrich - 704946

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.
Application
Application Guide for Palladium Catalyzed Cross-Coupling ReactionsCatalyst for C-N bond forming reaction.