Palladium(II)(π-cinnamyl) Chloride Dimer - ≥99.95% metals basis , CAS No.12131-44-1

CAS: 12131-44-1 Cat. No.: P294122 Molecular Weight: 518.08 EC Number: 688-905-2

GRADE & PURITY ≥99.95% metals basis

Synonyms

12131-44-1|Bis[cinnamyl palladium(II) chloride]|palladium(2+);prop-2-enylbenzene;dichloride|PALLADIUM(PI-CINNAMYL) CHLORIDE DIMER|Di-?-chlorobis[(1,2,3-?)-1-phenyl-2-propen-1-yl]dipalladium|Di-|I-chlorobis[(1,2,3-|C)-1-phenyl-2-propen-1-yl]dipalladium|Di-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product class

Homogeneous Catalysts, M-C

Reaction type

Amination, Buchwald-Hartwig Aminaton

Chemical properties

Chemical formula

C18H18Cl2Pd2

Empirical formula

[Pd(cinnamyl)Cl]2

Molecular weight

518.07

Metal

Pd

Theoretical metal content

41

Physical state

crystalline

Color

yellow

Metal purity

99.95

Specifications

Synonyms

12131-44-1 | Bis[cinnamyl palladium(II) chloride] | palladium(2+);prop-2-enylbenzene;dichloride | PALLADIUM(PI-CINNAMYL) CHLORIDE DIMER | Di-?-chlorobis[(1, 2, 3-?)-1-phenyl-2-propen-1-yl]dipalladium | Di- | I-chlorobis[(1, 2, 3- | C)-1-phenyl-2-propen-1-yl]dipalladium | Di-

Specifications & Purity

≥99.95% metals basis

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99.95% metals basis

Names and Identifiers

• Canonical Smiles: C=C[CH-]C1=CC=CC=C1.C=C[CH-]C1=CC=CC=C1.[Cl-].[Cl-].[Pd+2].[Pd+2]
• IUPAC Name: palladium(2+);prop-2-enylbenzene;dichloride
• InChIKey: PHDNDSSMEIRHSI-UHFFFAOYSA-L
• INCHI: 1S/2C9H9.2ClH.2Pd/c2*1-2-6-9-7-4-3-5-8-9;;;;/h2*2-8H,1H2;2*1H;;/q2*-1;;;2*+2/p-2
• Isomeric SMILES: C=C[CH-]C1=CC=CC=C1.C=C[CH-]C1=CC=CC=C1.[Cl-].[Cl-].[Pd+2].[Pd+2]
• WGK Germany: 3
• Molecular Weight: 518.08
• Reaxy-Rn: 17320729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17320729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Organic transition metal salts Organic metal halides Cyclic olefins Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Organic metal halide - Organic metal salt - Organic transition metal salt - Cyclic olefin - Unsaturated hydrocarbon - Hydrocarbon derivative - Organic salt - Olefin - Organic cation - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 218-220°C
• Molecular Weight: 518.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 517.886 Da
• Monoisotopic Mass: 515.886 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 78.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 6

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