tetramethylazanium bis(acetyloxy)boranuidyl acetate

• ChemBase ID: 151922
• Molecular Formular: C10H21BNO6
• Molecular Mass: 262.08784
• Monoisotopic Mass: 262.1461928
• SMILES: [B-](OC(=O)C)(OC(=O)C)OC(=O)C.C[N+](C)(C)C
• Canonical SMILES: C[N+](C)(C)C.CC(=O)O[B-](OC(=O)C)OC(=O)C
• InChI: InChI=1S/C6H10BO6.C4H12N/c1-4(8)11-7(12-5(2)9)13-6(3)10;1-5(2,3)4/h7H,1-3H3;1-4H3/q-1;+1
• InChIKey: LCFZZOGKVOTFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylazanium bis(acetyloxy)boranuidyl acetate
• IUPAC Traditional name: tetramethylammonium bis(acetyloxy)boranuidyl acetate
• Synonyms: tetramethylazanium bis(acetyloxy)boranuidyl acetate; Tetramethylammonium triacetoxyborohydride; 四甲基三乙酰氧硼氢化铵

Database IDs

• CAS Number: 109704-53-2
• MDL Number: MFCD00012196
• Beilstein Number: 8238791
• PubChem SID: 162246068; 24859075; 24888947
• PubChem CID: 10858300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9961
• LogD (pH = 7.4): -0.9961
• Log P: -0.9961
• Molar Refractivity: 35.9483 cm^3
• Polarizability: 16.623045 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °C(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2813
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 15-36/37/38
• Safety Statements: 26-36-43
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H315-H319-H335
• GHS Precautionary statements: P231 + P232-P261-P305 + P351 + P338-P422
• Personal Protective Equipment: 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
• RID/ADR: UN 2813 4.3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T); 95%
• Grade: purum
• Linear Formula: (CH3)4N(CH3CO2)3BH

DETAILS

Sigma Aldrich - 317365

Application
Selective reducing agent.1,2,3
Packaging
10, 50 g in glass bottle

Sigma Aldrich - 87738

Other Notes
Mild and selective reducing agent, diastereoselective reduction of acyclic β-hydroxy-ketones1