nickel(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 140131
• Molecular Formular: C12H14Ni
• Molecular Mass: 216.93296
• Monoisotopic Mass: 216.04489335
• SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[Ni+2]
• Canonical SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[Ni+2]
• InChI: InChI=1S/2C6H7.Ni/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
• InChIKey: QOZQKHAAGRUIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: nickel(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Dimethylnickelocene; Bis(methylcyclopentadienyl)nickel(II); 双(甲基环戊二烯)镍(II)

Database IDs

• CAS Number: 1293-95-4
• MDL Number: MFCD01863654
• PubChem SID: 162234375; 24873505
• PubChem CID: 71310378

CALCULATED PROPERTIES

• Acid pKa: 16.116909
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 2.7152
• Molar Refractivity: 26.7562 cm^3
• Polarizability: 10.544586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Melting Point: 34-36 °C(lit.)
• Boiling Point: 85-90 °C/1 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 16-33-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: Ni(C5H4CH3)2

DETAILS

Sigma Aldrich - 510475

Features and Benefits
Volatile OMCVD precursor for the controlled growth of nickel nanoparticles on silicon substrates. Possible uses for metallic nickel nanoparticles embedded on silicon include the manufacture of high-density storage media 9. Nickel oxide thin films are generated via OMCVD in the presence of O2 or H2O2.1
Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Nickel sandwich complexes1
• N-heterocyclic carbene complexes2
• Functionally substituted monocyclopentadienyl compounds3