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

• ChemBase ID: 138243
• Molecular Formular: C5H5Cl4Nb
• Molecular Mass: 299.81158
• Monoisotopic Mass: 297.82091388
• SMILES: C1=C[CH-]C=C1.Cl[Nb+](Cl)(Cl)Cl
• Canonical SMILES: [CH-]1C=CC=C1.Cl[Nb+](Cl)(Cl)Cl
• InChI: InChI=1S/C5H5.4ClH.Nb/c1-2-4-5-3-1;;;;;/h1-5H;4*1H;/q-1;;;;;+5/p-4
• InChIKey: SWDAPTYDZYVMGV-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; tetrachloroniobiumylium
• IUPAC Traditional name: cyclopentadienide; tetrachloroniobiumylium
• Synonyms: Cyclopentadienylniobium(V) tetrachloride; 四氯化环戊二烯基铌

Database IDs

• CAS Number: 33114-15-7
• MDL Number: MFCD00070445
• PubChem SID: 24873237

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: 260 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C5H5Cl4Nb

DETAILS

Sigma Aldrich - 498912

Packaging
1 g in glass bottle