nickel(2+) ion bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 147794
• Molecular Formular: C10H10Ni
• Molecular Mass: 188.8798
• Monoisotopic Mass: 188.01359322
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Ni+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[Ni+2]
• InChI: InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2
• InChIKey: KZPXREABEBSAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: nickel(2+) ion bis(cyclopentadienide)
• Synonyms: Di(cyclopentadienyl)nickel(II); Nickelocene; Bis(cyclopentadienyl)nickel(II); 二茂镍; 双(氯茂基)镍(II); 双(环戊二烯)镍(II)

Database IDs

• CAS Number: 1271-28-9
• EC Number: 215-039-0
• MDL Number: MFCD00001441
• PubChem SID: 162241977; 24897832
• PubChem CID: 62390

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 171-173 °C(lit.)

Safety Information

• RTECS: QR6500000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 49-11-22-43
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H317-H350
• GHS Precautionary statements: P201-P210-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Linear Formula: Ni(C5H5)2

DETAILS

Sigma Aldrich - N7524

Packaging
5 g in glass bottle