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

• ChemBase ID: 149643
• Molecular Formular: C20H32Hf
• Molecular Mass: 450.95808
• Monoisotopic Mass: 452.19695102
• SMILES: CC(C)(C)C1=C[CH-]C=C1.CC(C)(C)C1=C[CH-]C=C1.C[Hf+2]C
• Canonical SMILES: CC(C1=C[CH-]C=C1)(C)C.CC(C1=C[CH-]C=C1)(C)C.C[Hf+2]C
• InChI: InChI=1S/2C9H13.2CH3.Hf/c2*1-9(2,3)8-6-4-5-7-8;;;/h2*4-7H,1-3H3;2*1H3;/q2*-1;;;+2
• InChIKey: ONVRHFJWCQESLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-tert-butylcyclopenta-2,4-dien-1-ide); dimethylhafniumbis(ylium)
• IUPAC Traditional name: bis(3-tert-butylcyclopenta-2,4-dien-1-ide); dimethylhafniumbis(ylium)
• Synonyms: Bis(tert-butylcyclopentadienyl)dimethylhafnium(IV); 双(叔丁基环戊二烯)二甲基铪(IV)

Database IDs

• CAS Number: 68193-45-3
• MDL Number: MFCD01073804
• PubChem SID: 162243806; 24872854
• PubChem CID: 71311420

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

• Apperance: solid
• Melting Point: 73-76 °C(lit.)
• Flash Point: 127.4 °F; 53 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H32Hf

DETAILS

Sigma Aldrich - 493708

Packaging
1 g in glass bottle