bis(cyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)

• ChemBase ID: 149377
• Molecular Formular: C10H10Cl2Nb
• Molecular Mass: 293.99878
• Monoisotopic Mass: 292.92233368
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[Nb+2]Cl
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Nb+2]Cl
• InChI: InChI=1S/2C5H5.2ClH.Nb/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: SHRNREHRVQCOQK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dichloroniobiumbis(ylium)
• Synonyms: Di(cyclopentadienyl)niobium(IV) dichloride; Niobocene dichloride; Bis(cyclopentadienyl)niobium(IV) dichloride; 二(环戊二烯基)二氯化铌(IV); 二氯二茂铌; 双(环戊二烯)二氯化铌(IV)

Database IDs

• CAS Number: 12793-14-5
• MDL Number: MFCD00009949
• PubChem SID: 24855779

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

Safety Information

• RTECS: QU0400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H10Cl2Nb

DETAILS

Sigma Aldrich - 260924

Packaging
500 mg in glass bottle
Application
Catalyst for:
• Chain growth in controlled polymerization reactions1
• Reduction elimination reactions2
• Olefin polymerization reactions3