bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)

• ChemBase ID: 303317
• Molecular Formular: C16H16Mo2O6
• Molecular Mass: 496.21464
• Monoisotopic Mass: 499.90550423
• SMILES: [C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH].C1=CC(C=C1)[Mo+3].C1=CC(C=C1)[Mo+3]
• Canonical SMILES: [Mo+3]C1C=CC=C1.[Mo+3]C1C=CC=C1.[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-]
• InChI: InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;/q;;6*-1;2*+3
• InChIKey: HUZWSVQXSUKKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)
• IUPAC Traditional name: bis(cyclopenta-2,4-dien-1-ylmolybdenumtris(ylium)); hexakis(hydroxymethanide)
• Synonyms: Bis(tricarbonylcyclopentadienylmolybdenum); Tricarbonylcyclopentadienylmolybdenum dimer; Cyclopentadienylmolybdenum tricarbonyl dimer; 环戊二烯基三羰基钼二聚物

Database IDs

• CAS Number: 12091-64-4
• EC Number: 235-156-0
• MDL Number: MFCD00009947

CALCULATED PROPERTIES

• Acid pKa: 1.8098531
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9513571
• LogD (pH = 7.4): -2.034431
• Log P: 0.9856
• Molar Refractivity: 23.9859 cm^3
• Polarizability: 12.576683 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 220°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/25
• Safety Statements: 4-9-20-36/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 98%