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

• ChemBase ID: 147362
• Molecular Formular: C10H10Cl2Hf
• Molecular Mass: 379.5824
• Monoisotopic Mass: 379.96250568
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[Hf+2]Cl
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Hf+2]Cl
• InChI: InChI=1S/2C5H5.2ClH.Hf/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: CSEGCHWAMVIXSA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dichlorohafniumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dichlorohafniumbis(ylium)
• Synonyms: Di(cyclopentadienyl)hafnium(IV) dichloride; Hafnocene dichloride; Bis(cyclopentadienyl)hafnium(IV) dichloride; Bis(cyclopentadienyl)hafnium dichloride; Di(cyclopentadienyl)hafnium dichloride; Hafnocene dichloride; 二(环戊二烯基)二氯化铪(IV); 二氯二茂铪; 双(环戊二烯)二氯化铪(IV); 二(环戊二烯基)二氯化铪; 双(环戊二烯)二氯化铪; 二氯二茂铪

Database IDs

• CAS Number: 12116-66-4
• EC Number: 235-177-5
• MDL Number: MFCD00001438
• PubChem SID: 24847393

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: 230-233 °C; 230-233 °C(lit.)

Safety Information

• RTECS: MG4815000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (Hf); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H10Cl2Hf

DETAILS

Sigma Aldrich - 119334

Packaging
1, 10 g in glass bottle