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

• ChemBase ID: 151072
• Molecular Formular: C14H18Cl2Hf
• Molecular Mass: 435.68872
• Monoisotopic Mass: 436.02510594
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Hf+2]Cl
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Hf+2]Cl
• InChI: InChI=1S/2C7H9.2ClH.Hf/c2*1-2-7-5-3-4-6-7;;;/h2*3-6H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: AXGKPIQFXUWJRY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorohafniumbis(ylium)
• IUPAC Traditional name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorohafniumbis(ylium)
• Synonyms: Dichlorobis[(1,2,3,4,5-η)-1-ethyl-2,4-cyclopentadien-1-yl]hafnium; Bis(ethylcyclopentadienyl)hafnium(IV) dichloride; 1,1'-Diethylhafnocene dichloride; 双(乙基环戊二烯)二氯化铪(IV)

Database IDs

• CAS Number: 78205-93-3
• MDL Number: MFCD00143766
• PubChem SID: 24871620

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: 220 °C (dec.)(lit.); 220°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98+%
• Empirical Formula (Hill Notation): C14H18Cl2Hf

DETAILS

Sigma Aldrich - 479470

Packaging
1 g in glass bottle
Application
Reactant for synthesis of stable Schrock-type hafnium silylene complex1