[2-(2-aminoethyl)phenyl](chloro)palladium; di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase ID: 142914
• Molecular Formular: C37H55ClNPPd
• Molecular Mass: 686.686061
• Monoisotopic Mass: 685.27955108
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C.c1ccc(c(c1)CCN)[Pd]Cl
• Canonical SMILES: CC(c1cc(cc(c1c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C)C(C)C)C.NCCc1ccccc1[Pd]Cl
• InChI: InChI=1S/C29H45P.C8H10N.ClH.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;9-7-6-8-4-2-1-3-5-8;;/h13-21H,1-12H3;1-4H,6-7,9H2;1H;/q;;;+1/p-1
• InChIKey: LQRWNWRVOIDQOD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-aminoethyl)phenyl](chloro)palladium; di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: [2-(2-aminoethyl)phenyl](chloro)palladium; di-tert-butyl[2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• Synonyms: t-BuXPhos palladium(II) phenethylamine chloride; t-BuXPhos Palladacycle; t-BuXPhos precatalyst; [2-(Di-tert-butylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl][2-(2-aminoethyl)phenyl)]palladium(II) chloride; Chloro[2-(di-tert-butylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl][2-(2-aminoethyl)phenyl)]palladium(II); [2-(二叔丁基膦)-2′,4′,6′-三异丙基-1,1′-联苯基][2-(2-氨基乙基)苯基)]氯化钯(II); 氯[2-(二叔丁基膦)-2′,4′,6′-三异丙基-1,1′-联苯基][2-(2-氨基乙基)苯基)]钯(II)

Database IDs

• CAS Number: 1142811-12-8
• MDL Number: MFCD12911909
• PubChem SID: 162237140
• PubChem CID: 71310817

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.376276
• LogD (pH = 7.4): 8.549975
• Log P: 8.6772
• Molar Refractivity: 137.3875 cm^3
• Polarizability: 55.288063 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-159 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C37H55ClNPPd

DETAILS

Sigma Aldrich - 708739

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 Reactions
Catalyst for C-C bond and C-N bond formation.