(2-{[bis(2,4-di-tert-butylphenoxy)phosphanyl]oxy}-3,5-di-tert-butylphenyl)(chloro)palladium; tricyclohexylphosphane

• ChemBase ID: 140324
• Molecular Formular: C60H95ClO3P2Pd
• Molecular Mass: 1068.215022
• Monoisotopic Mass: 1066.54798384
• SMILES: CC(C)(C)c1ccc(c(c1)C(C)(C)C)OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1[Pd]Cl)C(C)(C)C)C(C)(C)C.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cl[Pd]c1cc(cc(c1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C42H62O3P.C18H33P.ClH.Pd/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h19-23,25-27H,1-18H3;16-18H,1-15H2;1H;/q;;;+1/p-1
• InChIKey: KSWCAUMOXBNXFL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[bis(2,4-di-tert-butylphenoxy)phosphanyl]oxy}-3,5-di-tert-butylphenyl)(chloro)palladium; tricyclohexylphosphane
• IUPAC Traditional name: (2-{[bis(2,4-di-tert-butylphenoxy)phosphanyl]oxy}-3,5-di-tert-butylphenyl)(chloro)palladium; tricyclohexylphosphine
• Synonyms: SamCat; [2-[[Bis[2,4-bis(1,1-dimethylethyl)phenoxy]phosphino-KP]oxy]-3,5-bis(1,1-dimethylethyl)phenyl-KC]chloro(tricyclohexylphosphine)palladium; Chloro(η2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladium(II); 氯(η2-P,C-三(2,4-二叔丁基苯基)亚磷酸)(三环己基膦)化钯(II)

Database IDs

• CAS Number: 502964-53-6
• PubChem SID: 162234568; 24884903
• PubChem CID: 12182105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 15.9043
• LogD (pH = 7.4): 15.9043
• Log P: 15.9043
• Molar Refractivity: 204.8575 cm^3
• Polarizability: 84.06248 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176.7-187.1 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C60H95ClO3P2Pd

DETAILS

Sigma Aldrich - 667315

Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Application
Catalyst for coupling of alkyl bromides with aryl boronic acids1