oxolane; trichloroalumane

• ChemBase ID: 144822
• Molecular Formular: C4H8AlCl3O
• Molecular Mass: 205.446258
• Monoisotopic Mass: 203.94561155
• SMILES: C1CCOC1.[Al](Cl)(Cl)Cl
• Canonical SMILES: C1CCCO1.Cl[Al](Cl)Cl
• InChI: InChI=1S/C4H8O.Al.3ClH/c1-2-4-5-3-1;;;;/h1-4H2;;3*1H/q;+3;;;/p-3
• InChIKey: QBBWRNBMWSVXBB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane; trichloroalumane
• IUPAC Traditional name: aluminium chloride; tetrahydrofuran
• Synonyms: Aluminum chloride THF complex; 氯化铝四氢呋喃络合物

Database IDs

• CAS Number: 192656-42-1
• MDL Number: MFCD03701522
• PubChem SID: 162239034; 24879328
• PubChem CID: 15794555

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: liquid
• Boiling Point: 65 °C(lit.)
• Flash Point: -20 °C; -4 °F
• Density: 0.953 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: -20°C

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C4H8AlCl3O

DETAILS

Sigma Aldrich - 553417

Packaging
25, 100 mL in glass bottle