chloro(methyl)palladium; cycloocta-1,5-diene

• ChemBase ID: 143157
• Molecular Formular: C9H15ClPd
• Molecular Mass: 265.0884
• Monoisotopic Mass: 263.98971416
• SMILES: C[Pd]Cl.C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.C[Pd]Cl
• InChI: InChI=1S/C8H12.CH3.ClH.Pd/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H,3-6H2;1H3;1H;/q;;;+1/p-1
• InChIKey: PPNGAOYQLFBHIK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(methyl)palladium; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; chloro(methyl)palladium
• Synonyms: Chloro(1,5-cyclooctadiene)methylpalladium(II); 氯(1,5-环辛二烯)甲基钯(II)

Database IDs

• CAS Number: 63936-85-6
• MDL Number: MFCD16621448
• PubChem SID: 162237379
• PubChem CID: 11086665

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-129 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 23/24/25-51/53
• Safety Statements: 36/37-45-61
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H15ClPd

DETAILS

Sigma Aldrich - 717533

Packaging
500 mg in glass bottle
Application
Catalyst for:
• Addition polymerization reactions1
• Double carbonylation2
• Cyclization3
• Cyclometalation4