molybdenum(1+) ion bis(methanidylidyneoxidanium) pentamethylcyclopenta-2,4-dien-1-ide

• ChemBase ID: 145588
• Molecular Formular: C12H15MoO2
• Molecular Mass: 287.2063
• Monoisotopic Mass: 289.01261272
• SMILES: [C-]#[O+].[C-]#[O+].[Mo+].CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.[O+]#[C-].[O+]#[C-].[Mo+]
• InChI: InChI=1S/C10H15.2CO.Mo/c1-6-7(2)9(4)10(5)8(6)3;2*1-2;/h1-5H3;;;/q-1;;;+1
• InChIKey: KCNYJLGDHMAAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: molybdenum(1+) ion bis(methanidylidyneoxidanium) pentamethylcyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: molybdenum(1+) ion bis(carbon monoxide) pentamethylcyclopenta-2,4-dien-1-ide
• Synonyms: Dicarbonyl(pentamethylcyclopentadienyl)molybdenum(V) dimer; 二羰基(五甲基环戊二烯基)钼二聚合物

Database IDs

• CAS Number: 12132-04-6
• MDL Number: MFCD00058846
• PubChem SID: 162239793
• PubChem CID: 71311176

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-194 °C(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H30Mo2O4

DETAILS

Sigma Aldrich - 486647

Packaging
1 g in glass bottle