AlPhos

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Molecular Formula:

C52H67F4OP

Molecular Weight:

815.06

CAS Number:

1805783-60-1

Catalog Number:

1805783-60-1

Product Information

Molecular Formula:

C52H67F4OP

Molecular Weight:

815.06

Description

The Pd catalyst of this ligand catalyzes the fluorination of a variety of activated aryl and heteroaryl triflates and bromides with high regioselectivity at room temperature.

Synonyms

Di-1-adamantyl(4″-butyl-2″,3″,5″,6″-tetrafluoro-2',4',6'-triisopropyl-2-methoxy-meta-terphenyl)phosphine

IUPAC Name

bis(1-adamantyl)-[2-[3-(4-butyl-2,3,5,6-tetrafluorophenyl)-2,4,6-tri(propan-2-yl)phenyl]-6-methoxyphenyl]phosphane

Canonical SMILES

CCCCC1=C(C(=C(C(=C1F)F)C2=C(C=C(C(=C2C(C)C)C3=C(C(=CC=C3)OC)P(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C(C)C)C(C)C)F)F

InChI

InChI=1S/C52H67F4OP/c1-9-10-12-38-46(53)48(55)45(49(56)47(38)54)44-40(29(4)5)21-39(28(2)3)43(42(44)30(6)7)37-13-11-14-41(57-8)50(37)58(51-22-31-15-32(23-51)17-33(16-31)24-51)52-25-34-18-35(26-52)20-36(19-34)27-52/h11,13-14,21,28-36H,9-10,12,15-20,22-27H2,1-8H3

InChI Key

ALWIRDZSIXWCBO-UHFFFAOYSA-N

Melting Point

218-223 °C

Purity

≥95%

Computed Properties

XLogP3

15.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

814.48656640 g/mol

Monoisotopic Mass

814.48656640 g/mol

Topological Polar Surface Area

9.2Å²

Heavy Atom Count

Formal Charge

Complexity

1270

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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Computed Properties

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