chloro(2,2-dimethylpropyl)palladium; cycloocta-1,5-diene

• ChemBase ID: 143160
• Molecular Formular: C13H23ClPd
• Molecular Mass: 321.19472
• Monoisotopic Mass: 320.05231442
• SMILES: CC(C[Pd]Cl)(C)C.C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.Cl[Pd]CC(C)(C)C
• InChI: InChI=1S/C8H12.C5H11.ClH.Pd/c1-2-4-6-8-7-5-3-1;1-5(2,3)4;;/h1-2,7-8H,3-6H2;1H2,2-4H3;1H;/q;;;+1/p-1
• InChIKey: FEDUFSDIBCZOKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(2,2-dimethylpropyl)palladium; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; chloro(2,2-dimethylpropyl)palladium
• Synonyms: [Pd(1,5-COD)(neopentyl)(Cl)]; Chloro[(1,2,5,6-η)-1,5-cyclooctadiene](2,2-dimethylpropyl)-palladium; [Pd(1,5-COD)(新戊基)(Cl)]; 氯[(1,2,5,6-η)-1,5-环辛二烯](2,2-二甲丙基)-钯

Database IDs

• CAS Number: 935838-06-5
• MDL Number: MFCD16621399
• PubChem SID: 162237381
• PubChem CID: 71310887

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H23ClPd

DETAILS

Sigma Aldrich - 707570

Packaging
250 mg in glass bottle