lithium(1+) ion triethyl(2H)boranuide

• ChemBase ID: 137640
• Molecular Formular: C6H16BLi
• Molecular Mass: 105.94324
• Monoisotopic Mass: 106.15051046
• SMILES: [B-](CC)(CC)CC.[Li+]
• Canonical SMILES: CC[B-](CC)CC.[Li+]
• InChI: InChI=1S/C6H16B.Li/c1-4-7(5-2)6-3;/h7H,4-6H2,1-3H3;/q-1;+1
• InChIKey: WCJAYABJWDIZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion triethyl(^2H)boranuide
• IUPAC Traditional name: lithium(1+) ion triethyl(^2H)boranuide
• Synonyms: Lithium triethylborodeuteride; Super-Deuteride® solution

Database IDs

• CAS Number: 74540-86-6
• EC Number: 277-915-9
• MDL Number: MFCD00064522
• PubChem SID: 24850904; 162231902
• PubChem CID: 23664629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2587
• LogD (pH = 7.4): 1.2587
• Log P: 1.2587
• Molar Refractivity: 31.1477 cm^3
• Polarizability: 14.245001 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1 °F; -17 °C
• Density: 0.901 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3399
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-14/15-19-20/21/22-34
• Safety Statements: 16-26-36/37/39-45-7/8
• RID/ADR: UN 3399 4.3/PG 1

Product Information

• Concentration: 1.0 M lithium triethylborodeuteride in THF
• Linear Formula: Li(C2H5)3BD

DETAILS

Sigma Aldrich - 180866

Legal Information
Super Deuteride is a registered trademark of Sigma-Aldrich Co. LLC