methyltrioctylazanium boranuide

• ChemBase ID: 142836
• Molecular Formular: C25H57BN
• Molecular Mass: 382.53778
• Monoisotopic Mass: 382.45840623
• SMILES: [BH3-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.[BH3-]
• InChI: InChI=1S/C25H54N.BH4/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H4/q+1;-1
• InChIKey: QJKFILLCOJLJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium boranuide
• IUPAC Traditional name: trioctylmethylammonium boranuide
• Synonyms: NSC 76070; Tricapryl(methyl)ammonium borohydride; Trioctylmethylammonium borohydride; Methyltrioctylammonium borohydride

Database IDs

• CAS Number: 17083-38-4
• MDL Number: MFCD00031632
• PubChem SID: 162237062
• PubChem CID: 6328189

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.334354
• LogD (pH = 7.4): 5.334354
• Log P: 5.334354
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: BR8540000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 15-22-36/37/38
• Safety Statements: 26-36/37/39-43
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H302-H315-H319-H335
• GHS Precautionary statements: P231 + P232-P261-P305 + P351 + P338-P422
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥90.0% (gas-volumetric)
• Empirical Formula (Hill Notation): C25H58BN

DETAILS

Sigma Aldrich - 713252

Packaging
5 g in glass bottle
Application

• Reducing agent (reductant)1
• Radical cyclization2