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

• ChemBase ID: 149571
• Molecular Formular: C14H18Cl2W
• Molecular Mass: 441.03872
• Monoisotopic Mass: 440.02948694
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[W+2]Cl
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[W+2]Cl
• InChI: InChI=1S/2C7H9.2ClH.W/c2*1-2-7-5-3-4-6-7;;;/h2*3-6H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: BEJWAMBYWKJJML-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83136-76-9
• MDL Number: MFCD02093752
• PubChem SID: 24874273

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: 156-160 °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): C14H18Cl2W

DETAILS

Sigma Aldrich - 522430

Packaging
1 g in glass bottle