vanadium(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 137750
• Molecular Formular: C14H18V
• Molecular Mass: 237.23422
• Monoisotopic Mass: 237.08481008
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[V+2]
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[V+2]
• InChI: InChI=1S/2C7H9.V/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
• InChIKey: OZUHIGOGAVKLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: vanadium(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: vanadium(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(ethylcyclopentadienyl)vanadium(II); 双(乙基环戊二烯)钒(II)

Database IDs

• CAS Number: 55940-04-0
• MDL Number: MFCD02093645
• PubChem SID: 24873518; 162232011
• PubChem CID: 71310076

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

• Density: 1.12 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Empirical Formula (Hill Notation): C14H18V

DETAILS

Sigma Aldrich - 510610

Packaging
5 g in ampule