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

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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
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
406.03334 g/mol
Monoisotopic Mass
406.03334 g/mol
Topological Polar Surface Area
51.2Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
634
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
4
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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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