bis(cyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)

• ChemBase ID: 149150
• Molecular Formular: C16H10Mo2O6
• Molecular Mass: 490.167
• Monoisotopic Mass: 493.85855404
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Mo+][Mo+]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo+][Mo+]
• InChI: InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;/q2*-1;;;;;;;2*+1
• InChIKey: IBSNOLHYIPMFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dimolybdenumbis(ylium); hexakis(methanidylidyneoxidanium)
• IUPAC Traditional name: hexakis(carbon monoxide); bis(cyclopentadienide); dimolybdenumbis(ylium)
• Synonyms: Cyclopentadienylmolybdenum(II) tricarbonyl, dimer; 三羰基(环戊二烯基)合钼二聚体

Database IDs

• CAS Number: 12091-64-4
• EC Number: 235-156-0
• MDL Number: MFCD00009947
• PubChem SID: 162243318; 24847336
• PubChem CID: 499258

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

• Apperance: solid
• Melting Point: 222 °C (dec.)(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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H10Mo2O6

DETAILS

Sigma Aldrich - 117609

Packaging
1 g in glass bottle