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

• ChemBase ID: 139137
• Molecular Formular: C10H10Cl2V
• Molecular Mass: 252.0339
• Monoisotopic Mass: 250.95991518
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[V+2]Cl
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[V+2]Cl
• InChI: InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: CFTPQBADCNYKCN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dichlorovanadiumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dichlorovanadiumbis(ylium)
• Synonyms: Bis(cyclopentadienyl)vanadium(III) chloride; Di-π-Cyclopentadienylvanadium dichloride; Dichlorobis(cyclopentadienyl)vanadium; Dichlorovanadocene; Vanadocene dichloride; Bis(cyclopentadienyl)vanadium(IV) dichloride; 双(环戊二烯基)氯化钒(III); 双(环戊二烯基)二氯化钒(IV)

Database IDs

• CAS Number: 12083-48-6; 12701-79-0
• EC Number: 235-150-8
• MDL Number: MFCD00014260
• PubChem SID: 24860247; 24880321

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: 182-194 °C (dec.)(lit.)

Safety Information

• RTECS: YW1580000
• European Hazard Symbols: Toxic (T)
• UN Number: 3285
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3285 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Linear Formula: (C5H5)2VCl
• Empirical Formula (Hill Notation): C10H10Cl2V

DETAILS

Sigma Aldrich - 334642

Packaging
1, 5 g in glass bottle
Application
Uses:
• Potential pharmacological compound for cancer treatment1
• Catalyst for solvent free, room temperature preparation of vicinal aminoalcohols as fungistatic agents2
• Catalyst fot oligomerization reactions via the Aufbau propagation reaction3
• Catalyst for aqueous polymerization reactions using oxygen as a cocatalyst4
• Catalyst for dl-selective pinacol-type coupling reactions5
• Affector of crystal growth of calcium carbonate6
• Inhibitor of human topoisomerase II enzyme with antitumor activity7