2,3,4,5-tetramethyl 1-palladacyclopenta-2,4-diene-2,3,4,5-tetracarboxylate

• ChemBase ID: 139008
• Molecular Formular: C12H12O8Pd
• Molecular Mass: 390.63888
• Monoisotopic Mass: 389.95670334
• SMILES: COC(=O)C1=C([Pd]C(=C1C(=O)OC)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C(=O)OC)C(=C([Pd]1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H12O8.Pd/c1-17-9(13)5-7(11(15)19-3)8(12(16)20-4)6-10(14)18-2;/h1-4H3
• InChIKey: QOOMRGYIXJJBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetramethyl 1-palladacyclopenta-2,4-diene-2,3,4,5-tetracarboxylate
• IUPAC Traditional name: 2,3,4,5-tetramethyl 1-palladacyclopenta-2,4-diene-2,3,4,5-tetracarboxylate
• Synonyms: [1,2,3,4-Tetrakis(methoxycarbonyl)-1,3-butadiene-1,4-diyl]palladium(II); [1,2,3,4-四(甲氧羰基)-1,3-丁二烯-1,4-二基]钯(II)

Database IDs

• CAS Number: 35279-80-2
• MDL Number: MFCD00134416
• PubChem SID: 24863391; 162233259
• PubChem CID: 3450219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1498
• LogD (pH = 7.4): 0.1498
• Log P: 0.1498
• Molar Refractivity: 64.806 cm^3
• Polarizability: 29.730589 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12O8Pd