bis((pentamethylcyclopenta-2,4-dien-1-yl)molybdenumbis(ylium)); tetrakis(hydroxymethanide)

• ChemBase ID: 303336
• Molecular Formular: C24H34Mo2O4
• Molecular Mass: 578.44436
• Monoisotopic Mass: 582.05652557
• SMILES: CC1=C(C(C(=C1C)C)(C)[Mo+2])C.CC1=C(C(C(=C1C)C)(C)[Mo+2])C.[C-]#[OH].[C-]#[OH].[C-]#[OH].[C-]#[OH]
• Canonical SMILES: CC1=C(C)C(C(=C1C)C)(C)[Mo+2].CC1=C(C)C(C(=C1C)C)(C)[Mo+2].[OH]#[C-].[OH]#[C-].[OH]#[C-].[OH]#[C-]
• InChI: InChI=1S/2C10H15.4CO.2Mo/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;/h2*1-5H3;;;;;;/q;;4*-1;2*+2
• InChIKey: CKLDDDZCRVMWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((pentamethylcyclopenta-2,4-dien-1-yl)molybdenumbis(ylium)); tetrakis(hydroxymethanide)
• IUPAC Traditional name: bis((pentamethylcyclopenta-2,4-dien-1-yl)molybdenumbis(ylium)); tetrakis(hydroxymethanide)
• Synonyms: Dicarbonyl(pentamethylcyclopentadienyl)molybdenum dimer; Pentamethylcyclopentadienylmolybdenum dicarbonyl dimer; 二羰基(五甲基环茂二烯基)钼二聚合物

Database IDs

• CAS Number: 12132-04-6
• MDL Number: MFCD00058846

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5699
• LogD (pH = 7.4): 1.5699
• Log P: 1.5699
• Molar Refractivity: 45.8013 cm^3
• Polarizability: 21.658419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 219°C dec.

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/28
• Safety Statements: 4-9-20-28-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 99%