benzyltributylazanium bromide

• ChemBase ID: 152271
• Molecular Formular: C19H34BrN
• Molecular Mass: 356.38396
• Monoisotopic Mass: 355.18746209
• SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[Br-]
• Canonical SMILES: CCCC[N+](Cc1ccccc1)(CCCC)CCCC.[Br-]
• InChI: InChI=1S/C19H34N.BrH/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
• InChIKey: UDYGXWPMSJPFDG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltributylazanium bromide
• IUPAC Traditional name: benzyltributylazanium bromide
• Synonyms: Benzyltributylammonium bromide; N-Benzyl-N,N-dibutylbutan-1-aminium bromide; Benzyltri-n-butylammonium bromide; 苄基三丁基溴化铵; 苄基三正丁基溴化铵

Database IDs

• CAS Number: 25316-59-0
• EC Number: 246-819-9
• MDL Number: MFCD00011848
• Beilstein Number: 3776294
• PubChem SID: 162246416; 24848419
• PubChem CID: 2724282

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.724003
• LogD (pH = 7.4): 1.724003
• Log P: 1.724003
• Molar Refractivity: 102.1351 cm^3
• Polarizability: 35.826702 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171 °C; ca 175°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; 95+%; 99%
• Linear Formula: C6H5CH2N(Br)(CH2CH2CH2CH3)3

DETAILS

Sigma Aldrich - 13954

Packaging
50 g in glass bottle

REFERENCES

• Quaternary salts undergo Heck-type coupling with activated alkenes: Synthesis, 245 (1995):