{[tris(hydroxymethyl)nickelio]methylidyne}-λ3-oxidane

• ChemBase ID: 128589
• Molecular Formular: C4H4NiO4
• Molecular Mass: 174.76556
• Monoisotopic Mass: 173.94630151
• SMILES: C(#[OH])[Ni](C#[OH])(C#[OH])C#[OH]
• Canonical SMILES: [OH]#C[Ni](C#[OH])(C#[OH])C#[OH]
• InChI: InChI=1S/4CO.Ni/c4*1-2
• InChIKey: AWDHUGLHGCVIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[tris(hydroxymethyl)nickelio]methylidyne}-λ^3-oxidane
• IUPAC Traditional name: {[tris(hydroxymethyl)nickelio]methylidyne}-λ^3-oxidane
• Synonyms: Nickel tetracarbonyl; Nickel carbonyl; Nickel tetracarbonyl

Database IDs

• CAS Number: 13463-39-3
• EC Number: 236-669-2
• PubChem SID: 162222896
• PubChem CID: 518772; 26039
• CHEBI ID: 30372
• Chemspider ID: 21865021
• Wikipedia Title: Nickel_tetracarbonyl

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 68.282 cm^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: .018 g/100 mL (10 °C) in water; miscible in most organic solvents ; soluble in nitric acid, aqua regia
• Apperance: colorless or very-pale-yellow liquid ; diamagnetic
• Melting Point: -17.2°C
• Boiling Point: 43°C
• Flash Point: 4 °C
• Auto Ignition Point: 60 °C
• Density: 1.319 g/cm^3
• Viscosity: 3.05 x 10^-4 Pa s
• Odor: musty, like brick dust
• Std enthalpy of combustion: −1180 kJ/mol
• Std enthalpy of formation: −632 kJ/mol
• Std molar entropy: 320 J K^−1 mol^−1

Safety Information

• RTECS: QR6300000
• European Hazard Symbols: Carc. Cat. 3; Dangerous for the environment (N); Flammable ('F); Repr. Cat. 2; Very Toxic (T+)
• UN Number: 1259
• Risk Statements: R61, R11, R26, R40, R50/53
• Safety Statements: S53, S45, S60, S61
• EU Index: 028-001-00-1
• NFPA704:
  

  3

  4

  3
• Explode Limits: 2–34%