lithium(1+) ion tris(tert-butoxy)(2H)alumanuide

• ChemBase ID: 147271
• Molecular Formular: C12H28AlLiO3
• Molecular Mass: 254.271458
• Monoisotopic Mass: 254.20138794
• SMILES: [Al-](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C.[Li+]
• Canonical SMILES: CC(O[Al-](OC(C)(C)C)OC(C)(C)C)(C)C.[Li+]
• InChI: InChI=1S/3C4H9O.Al.Li/c3*1-4(2,3)5;;/h3*1-3H3;;/q3*-1;+2;+1
• InChIKey: FMSXILLOKUGXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion tris(tert-butoxy)(^2H)alumanuide
• IUPAC Traditional name: lithium(1+) ion tris(tert-butoxy)(^2H)alumanuide
• Synonyms: Lithium tri-tert-butoxyaluminodeuteride; 氘代三叔丁氧基氢化铝锂

Database IDs

• CAS Number: 50306-58-6
• MDL Number: MFCD00674052
• PubChem SID: 162241461; 24869767
• PubChem CID: 16717639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2005
• LogD (pH = 7.4): 4.2005
• Log P: 4.2005
• Molar Refractivity: 63.3575 cm^3
• Polarizability: 27.776531 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1409
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 14-34
• Safety Statements: 16-26-27-36/37/39
• RID/ADR: UN 1409 4.3/PG 1

Product Information

• Isotopic Purity: 97 atom % D
• Activity: ≥95%
• Linear Formula: LiAl[OC(CH3)3]3D

DETAILS

Sigma Aldrich - 460907

Packaging
1 g in glass bottle
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