bis(acetonitrile) chloropalladiumylium nitrate

• ChemBase ID: 148648
• Molecular Formular: C4H6ClN3O3Pd
• Molecular Mass: 285.98174
• Monoisotopic Mass: 284.91325475
• SMILES: CC#N.CC#N.[N+](=O)([O-])[O-].Cl[Pd+]
• Canonical SMILES: [O-][N+](=O)[O-].CC#N.CC#N.[Pd+]Cl
• InChI: InChI=1S/2C2H3N.ClH.NO3.Pd/c2*1-2-3;;2-1(3)4;/h2*1H3;1H;;/q;;;-1;+2/p-1
• InChIKey: UHPCMLQUEJVJSO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetonitrile) chloropalladiumylium nitrate
• IUPAC Traditional name: bis(acetonitrile) chloropalladiumylium nitrate
• Synonyms: Bis(acetonitrile)chloronitropalladium(II); 双(乙腈)氯硝基钯(II)

Database IDs

• CAS Number: 77933-52-9
• MDL Number: MFCD00151648
• PubChem SID: 162242823
• PubChem CID: 15368189

CALCULATED PROPERTIES

• Acid pKa: -1.3999903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3479722
• LogD (pH = 7.4): -2.3479848
• Log P: 0.028413763
• Molar Refractivity: 9.8534 cm^3
• Polarizability: 3.4222581 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C4H8ClN3O2Pd