bis(3-ethylcyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)

• ChemBase ID: 153013
• Molecular Formular: C14H18Cl2Nb
• Molecular Mass: 350.1051
• Monoisotopic Mass: 348.98493394
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Nb+2]Cl
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Nb+2]Cl
• InChI: InChI=1S/2C7H9.2ClH.Nb/c2*1-2-7-5-3-4-6-7;;;/h2*3-6H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: QGPHCEODVYNHJD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)
• IUPAC Traditional name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)
• Synonyms: Bis(ethylcyclopentadienyl)niobium(IV) dichloride; 双(乙基环戊二烯)二氯化铌(IV)

Database IDs

• CAS Number: 78885-50-4
• MDL Number: MFCD03701523
• PubChem SID: 24879361

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H18Cl2Nb

DETAILS

Sigma Aldrich - 553956

Packaging
1 g in glass bottle