lithium(1+) ion tris(2-methylpropyl)(2,2,6,6-tetramethylpiperidin-1-yl)alumanuide

• ChemBase ID: 135872
• Molecular Formular: C21H45AlLiN
• Molecular Mass: 345.511238
• Monoisotopic Mass: 345.35274363
• SMILES: [Li+].CC(C)C[Al-](CC(C)C)(CC(C)C)N1C(CCCC1(C)C)(C)C
• Canonical SMILES: CC(C[Al-](N1C(C)(C)CCCC1(C)C)(CC(C)C)CC(C)C)C.[Li+]
• InChI: InChI=1S/C9H18N.3C4H9.Al.Li/c1-8(2)6-5-7-9(3,4)10-8;3*1-4(2)3;;/h5-7H2,1-4H3;3*4H,1H2,2-3H3;;/q-1;;;;;+1
• InChIKey: BQLCOQIMNSUGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion tris(2-methylpropyl)(2,2,6,6-tetramethylpiperidin-1-yl)alumanuide
• IUPAC Traditional name: lithium(1+) ion tris(2-methylpropyl)(2,2,6,6-tetramethylpiperidin-1-yl)alumanuide
• Synonyms: iBu3Al(TMP)Li solution; Lithium triisobutyl(2,2,6,6 tetramethylpiperdino)aluminate solution; iBu3Al(TMP)Li 溶液; 三异丁基(2,2,6,6-四甲基哌啶基)铝酸锂 溶液

Database IDs

• MDL Number: MFCD15144750
• PubChem SID: 162230143
• PubChem CID: 16688668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2833261
• LogD (pH = 7.4): 3.2833462
• Log P: 6.5571
• Molar Refractivity: 102.6389 cm^3
• Polarizability: 43.152153 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: -14.8 °F; -26 °C
• Density: 0.836 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 11-19-36/37/38-48/20-52/53-62-65-67
• Safety Statements: 16-26-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H250-H304-H315-H319-H335 + H336-H361f-H373-H412
• GHS Precautionary statements: P210-P222-P231-P261-P273-P422
• RID/ADR: UN 2845 4.2/PG 1
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.25 M in THF
• Empirical Formula (Hill Notation): C21H45AlLiN

DETAILS

Sigma Aldrich - 698458

Packaging
50 mL in Sure/Seal™