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

• ChemBase ID: 137647
• Molecular Formular: C8H10Ni
• Molecular Mass: 164.8584
• Monoisotopic Mass: 164.01359322
• SMILES: [CH2-]C=C.C1=C[CH-]C=C1.[Ni+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH2-]C=C.[Ni+2]
• InChI: InChI=1S/C5H5.C3H5.Ni/c1-2-4-5-3-1;1-3-2;/h1-5H;3H,1-2H2;/q2*-1;+2
• InChIKey: DOYIBAKSKZZYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion cyclopenta-2,4-dien-1-ide prop-2-en-1-ide
• IUPAC Traditional name: nickel(2+) ion cyclopentadienide prop-2-en-1-ide
• Synonyms: Allyl(cyclopentadienyl)nickel(II)

Database IDs

• CAS Number: 12107-46-9
• MDL Number: MFCD02683527
• PubChem SID: 162231909; 24874401
• PubChem CID: 71310068

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

• Density: 1.31 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3392
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17-20/21/22
• Safety Statements: 16-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H302-H312-H332
• GHS Precautionary statements: P222-P231-P280-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3392 4.2/PG 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10Ni

DETAILS

Sigma Aldrich - 524271

Packaging
1 g in ampule