bis(oxolane); tetrachlorozirconium

• ChemBase ID: 148290
• Molecular Formular: C8H16Cl4O2Zr
• Molecular Mass: 377.24744
• Monoisotopic Mass: 373.89514447
• SMILES: C1CCOC1.C1CCOC1.Cl[Zr](Cl)(Cl)Cl
• Canonical SMILES: C1CCCO1.C1CCCO1.Cl[Zr](Cl)(Cl)Cl
• InChI: InChI=1S/2C4H8O.4ClH.Zr/c2*1-2-4-5-3-1;;;;;/h2*1-4H2;4*1H;/q;;;;;;+4/p-4
• InChIKey: VDJJKYYENYIHFF-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(oxolane); tetrachlorozirconium
• IUPAC Traditional name: bis(tetrahydrofuran); zirconium(IV) chloride
• Synonyms: Tetrachlorobis(tetrahydrofuran)zirconium; Zirconium tetrachloride tetrahydrofuran complex; Zirconium(IV) chloride tetrahydrofuran complex (1:2); 四氯化锆四氢呋喃络合物; 四氯双(四氢呋喃)合锆; 四氯化锆四氢呋喃络合物 (1:2)

Database IDs

• CAS Number: 21959-01-3
• MDL Number: MFCD00145367
• PubChem SID: 24864163; 162242466
• PubChem CID: 2734040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53034693
• LogD (pH = 7.4): 0.53034693
• Log P: 0.53034693
• Molar Refractivity: 20.5535 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 175-177 °C(lit.)
• Vapor Pressure: 152 mmHg ( 25 °C)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H314-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: ZrCl4 · 2OC4H8

DETAILS

Sigma Aldrich - 395420

Packaging
5 g in glass bottle