cyclohepta-1,3,5-triene tris(methanidylidyneoxidanium) molybdenum

• ChemBase ID: 303316
• Molecular Formular: C10H8MoO3
• Molecular Mass: 272.12872
• Monoisotopic Mass: 273.95275212
• SMILES: C1C=CC=CC=C1.[Mo].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: C1=CC=CC=CC1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Mo]
• InChI: InChI=1S/C7H8.3CO.Mo/c1-2-4-6-7-5-3-1;3*1-2;/h1-6H,7H2
• InChIKey: WQAVHVQYKSYTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohepta-1,3,5-triene tris(methanidylidyneoxidanium) molybdenum
• IUPAC Traditional name: tris(carbon monoxide) cycloheptatriene molybdenum
• Synonyms: Tricarbonyl(cycloheptatriene)molybdenum; (Cycloheptatriene)molybdenum tricarbonyl; 三羰基环庚三烯基钼

Database IDs

• CAS Number: 12125-77-8
• EC Number: 235-197-4
• MDL Number: MFCD00004160

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0262158
• LogD (pH = 7.4): 2.0262158
• Log P: 2.0262158
• Molar Refractivity: 35.5568 cm^3
• Polarizability: 12.24927 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: 100-101°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%