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1,3,5,7-Tetramethyl-2,4,8-trioxo-6-(2-bromophenyl)-6-phosphaadamantane

1,3,5,7-Tetramethyl-2,4,8-trioxo-6-(2-bromophenyl)-6-phosphaadamantane

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Molecular Formula:

C16H20BrO3P

Molecular Weight:

371.21

CAS Number:

1236039-82-9

Catalog Number:

1236039-82-9

Product Information

Molecular Formula:

C16H20BrO3P

Molecular Weight:

371.21

Description

1,3,5,7-Tetramethyl-2,4,8-trioxo-6-(2-bromophenyl)-6-phosphaadamantane is a precursor to PAd-Dalphos (900593) and related phosphine ligands developed by the Stradiotto lab.

IUPAC Name

2-(2-bromophenyl)-1,3,5,7-tetramethyl-2-phosphatricyclo[3.3.1.13,7]decane-4,6,8-trione

Canonical SMILES

CC12CC3(C(=O)C(C1=O)(CC(C2=O)(P3C4=CC=CC=C4Br)C)C)C

InChI

InChI=1S/C19H20BrO3P/c1-16-9-18(3)15(23)17(2,13(16)21)10-19(4,14(16)22)24(18)12-8-6-5-7-11(12)20/h5-8H,9-10H2,1-4H3

InChI Key

BSDOZEHGFSSFPU-UHFFFAOYSA-N

Melting Point

151 °C

Purity

≥95%

Computed Properties

XLogP3

3.2

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

406.03334 g/mol

Monoisotopic Mass

406.03334 g/mol

Topological Polar Surface Area

51.2Å²

Heavy Atom Count

Formal Charge

Complexity

634

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

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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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1,3,5,7-Tetramethyl-2,4,8-trioxo-6-(2-bromophenyl)-6-phosphaadamantane

Product Information

Computed Properties

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