{[pentakis(hydroxymethyl)molybdenio]methylidyne}-λ3-oxidane

• ChemBase ID: 128429
• Molecular Formular: C6MoO6
• Molecular Mass: 264.0206
• Monoisotopic Mass: 265.87489572
• SMILES: [O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Canonical SMILES: [O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• InChI: InChI=1S/6CO.Mo/c6*1-2
• InChIKey: KMKBZNSIJQWHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[pentakis(hydroxymethyl)molybdenio]methylidyne}-λ^3-oxidane
• IUPAC Systematic name: Hexacarbonylmolybdenum
• IUPAC Traditional name: {[pentakis(hydroxymethyl)molybdenio]methylidyne}-λ^3-oxidane
• Synonyms: Molybdenum hexacarbonyl

Database IDs

• CAS Number: 13939-06-5
• EC Number: 237-713-3
• PubChem SID: 162222736
• PubChem CID: 98885
• CHEBI ID: 30508
• Chemspider ID: 21428397
• Gmelin ID: 3798, 562210
• MeSH Name: Hexacarbonylmolybdenum
• Wikipedia Title: Molybdenum_hexacarbonyl

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.536
• LogD (pH = 7.4): -1.536
• Log P: -1.536
• Molar Refractivity: 102.423 cm^3
• Polarizability: 16.2686 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Vivid, white, translucent crystals
• Melting Point: 150°C
• Boiling Point: 156°C
• Density: 1.96 g cm^-3
• Std enthalpy of combustion: -2123.4 kJ mol^-1
• Std enthalpy of formation: -989.1 kJ mol^-1

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3466
• Risk Statements: R26/27/28
• Safety Statements: S1/2, S36/37/39, S45