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Chloro(2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladium(II)

Chloro(2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladium(II)

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Molecular Formula:

C60H95ClO3P2Pd

Molecular Weight:

1068.22

CAS Number:

502964-53-6

Catalog Number:

502964-53-6

Product Information

Molecular Formula:

C60H95ClO3P2Pd

Molecular Weight:

1068.22

Description

Catalyst for coupling of alkyl bromides with aryl boronic acids

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

IUPAC Name

chloropalladium(1+)(2,4-ditert-butylbenzene-6-id-1-yl) bis(2,4-ditert-butylphenyl) phosphitetricyclohexyl phosphite

Canonical SMILES

CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=[C-]3)C(C)(C)C)C(C)(C)C)C(C)(C)C.C1CCC(CC1)OP(OC2CCCCC2)OC3CCCCC3.Cl[Pd+]

InChI

InChI=1S/C42H62O3P.C18H33O3P.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)181-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h19-23,25-27H,1-18H316-18H,1-15H21H/q-1+2/p-1

InChI Key

BJJQAMBTHHEDPW-UHFFFAOYSA-M

Melting Point

176.7-187.1 °C

Flash Point

Not applicable

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

1114.53272 g/mol

Monoisotopic Mass

1114.53272 g/mol

Topological Polar Surface Area

55.4Å²

Heavy Atom Count

Formal Charge

Complexity

1330

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Chloro(2-P,C-tris(2,4-di-tert-butylphenyl)phosphite)(tricyclohexylphosphine)palladium(II)

Product Information

Computed Properties

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