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

• ChemBase ID: 150144
• Molecular Formular: C18H26Cl2Hf
• Molecular Mass: 491.79504
• Monoisotopic Mass: 492.08770619
• SMILES: CC(C)(C)C1=C[CH-]C=C1.CC(C)(C)C1=C[CH-]C=C1.Cl[Hf+2]Cl
• Canonical SMILES: CC(C1=C[CH-]C=C1)(C)C.CC(C1=C[CH-]C=C1)(C)C.Cl[Hf+2]Cl
• InChI: InChI=1S/2C9H13.2ClH.Hf/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4-7H,1-3H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: IJDZBVLKXKAWKS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-tert-butylcyclopenta-2,4-dien-1-ide); dichlorohafniumbis(ylium)
• IUPAC Traditional name: bis(3-tert-butylcyclopenta-2,4-dien-1-ide); dichlorohafniumbis(ylium)
• Synonyms: Bis(tert-butylcyclopentadienyl)hafnium(IV) dichloride; 双(叔丁基环戊二烯基)二氯化铪(IV)

Database IDs

• CAS Number: 33010-55-8
• MDL Number: MFCD01073803
• PubChem SID: 24872852

CALCULATED PROPERTIES

• Acid pKa: 16.053211
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.773996
• LogD (pH = 7.4): 2.773996
• Log P: 3.8752
• Molar Refractivity: 40.3809 cm^3
• Polarizability: 16.079319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °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: 95%
• Empirical Formula (Hill Notation): C18H26Cl2Hf

DETAILS

Sigma Aldrich - 493686

Packaging
1 g in glass bottle