palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 136304
• Molecular Formular: C14H14Pd
• Molecular Mass: 288.68096
• Monoisotopic Mass: 288.01303645
• SMILES: [CH2-]/C=C/c1ccccc1.C1=CC=C[CH-]1.[Pd+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH2-]/C=C/c1ccccc1.[Pd+2]
• InChI: InChI=1S/C9H9.C5H5.Pd/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;/h2-8H,1H2;1-5H;/q2*-1;+2/b6-2+
• InChIKey: XGXLXDILAKXROZ-UKBMIWHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopentadienide
• Synonyms: (η5-2,4-Cyclopentadien-1-yl)[(1,2,3-η)-1-phenyl-2-propenyl]-palladium; (η5-2,4-环戊二烯-1-基)[(1,2,3-η)-1-苯基-2-丙烯基]-钯

Database IDs

• CAS Number: 105333-10-6
• MDL Number: MFCD16621482
• PubChem SID: 162230574
• PubChem CID: 71309718

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.37842202
• LogD (pH = 7.4): -0.37842202
• Log P: 3.096583
• Molar Refractivity: 40.3256 cm^3
• Polarizability: 15.76294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C
• Flash Point: 116.6 °F; 47 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: nwg
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: Pd(η5-C5H5)(η3-1-PhC3H4)

DETAILS

Sigma Aldrich - 721689

Packaging
1 g in glass bottle