pentamethylcyclopenta-2,4-dien-1-ide; trichlorozirconiumylium

• ChemBase ID: 145241
• Molecular Formular: C10H15Cl3Zr
• Molecular Mass: 332.8091
• Monoisotopic Mass: 329.92863752
• SMILES: Cl[Zr+](Cl)Cl.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.Cl[Zr+](Cl)Cl
• InChI: InChI=1S/C10H15.3ClH.Zr/c1-6-7(2)9(4)10(5)8(6)3;;;;/h1-5H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: IFXSWHNSAFAWAE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: pentamethylcyclopenta-2,4-dien-1-ide; trichlorozirconiumylium
• IUPAC Traditional name: pentamethylcyclopenta-2,4-dien-1-ide; trichlorozirconiumylium
• Synonyms: Pentamethylcyclopentadienylzirconium(IV) trichloride; 五甲基环戊二烯基三氯化锆(IV)

Database IDs

• CAS Number: 75181-07-6
• MDL Number: MFCD00070444
• PubChem SID: 24871092

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H15Cl3Zr

DETAILS

Sigma Aldrich - 475181

Packaging
1 g in glass bottle
Application
Catalyst for:Cross-coupling reaction of aryl fluorides with phenethyl Grignard reagents1Living polymerizations of propylene2