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

• ChemBase ID: 148155
• Molecular Formular: C14H18Ni
• Molecular Mass: 244.98612
• Monoisotopic Mass: 244.07619348
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Ni+2]
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Ni+2]
• InChI: InChI=1S/2C7H9.Ni/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
• InChIKey: WCUBBYHWJXGMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: nickel(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(ethylcyclopentadienyl)nickel(II); 双(乙基环戊二烯)镍(II)

Database IDs

• CAS Number: 31886-51-8
• MDL Number: MFCD01862458
• PubChem SID: 162242332; 24873506
• PubChem CID: 71311331

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 90 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.137 g/mL at 25 °C(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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Linear Formula: Ni(C5H4C2H5)2

DETAILS

Sigma Aldrich - 510483

General description
Atomic number of base material: 28 Nickel
Packaging
5 g in glass bottle