cyclopenta-2,4-dien-1-ide; trichlorohafniumylium

• ChemBase ID: 151324
• Molecular Formular: C5H5Cl3Hf
• Molecular Mass: 349.9422
• Monoisotopic Mass: 349.8922332
• SMILES: C1=C[CH-]C=C1.Cl[Hf+](Cl)Cl
• Canonical SMILES: [CH-]1C=CC=C1.Cl[Hf+](Cl)Cl
• InChI: InChI=1S/C5H5.3ClH.Hf/c1-2-4-5-3-1;;;;/h1-5H;3*1H;/q-1;;;;+4/p-3
• InChIKey: UCOMIWSJGCHOQK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; trichlorohafniumylium
• IUPAC Traditional name: cyclopentadienide; trichlorohafniumylium
• Synonyms: Trichloro(η5-2,4-cyclopentadien-1-yl) hafnium; Cyclopentadienylhafnium(IV) trichloride; 环戊二烯基三氯化铪

Database IDs

• CAS Number: 61906-04-5
• MDL Number: MFCD01073805
• PubChem SID: 24871944

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: 125 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 45-46-14-34-48/20/21/22
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H340-H350-H373
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Impurities: 5% benzene
• Empirical Formula (Hill Notation): C5H5Cl3Hf

DETAILS

Sigma Aldrich - 484369

Packaging
1 g in glass bottle
Application
Reactant for synthesis of hafnocene dihalides1