cyclopenta-2,4-dien-1-ide; tetrachloromolybdenumylium

• ChemBase ID: 143012
• Molecular Formular: C5H5Cl4Mo
• Molecular Mass: 302.8652
• Monoisotopic Mass: 302.81994388
• SMILES: C1=C[CH-]C=C1.Cl[Mo+](Cl)(Cl)Cl
• Canonical SMILES: [CH-]1C=CC=C1.Cl[Mo+](Cl)(Cl)Cl
• InChI: InChI=1S/C5H5.4ClH.Mo/c1-2-4-5-3-1;;;;;/h1-5H;4*1H;/q-1;;;;;+5/p-4
• InChIKey: MOELAHZVPBJYHP-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; tetrachloromolybdenumylium
• IUPAC Traditional name: cyclopentadienide; tetrachloromolybdenumylium
• Synonyms: Tetrachloro(η5-2,4-cyclopentadien-1-yl)molybdenum; Cyclopentadienylmolybdenum(V) tetrachloride; 环戊二烯四氯化钼

Database IDs

• CAS Number: 62927-99-5
• MDL Number: MFCD00269826

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

• Melting Point: 245-249 °C (dec.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H5Cl4Mo

DETAILS

Sigma Aldrich - 710520

Packaging
1 g in glass bottle
Application
Catalyst for polymerization of substituted acetylenes1Reactant for reaction with bismuth alkoxides2