benzyltrimethylazanium tribromide

• ChemBase ID: 69559
• Molecular Formular: C10H16Br3N--
• Molecular Mass: 389.95274
• Monoisotopic Mass: 386.88328552
• SMILES: C([N+](C)(C)C)c1ccccc1.[Br-].[Br-].[Br-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.[Br-].[Br-].[Br-]
• InChI: InChI=1S/C10H16N.3BrH/c1-11(2,3)9-10-7-5-4-6-8-10;;;/h4-8H,9H2,1-3H3;3*1H/q+1;;;/p-3
• InChIKey: UZUKVMLVILGNPX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium tribromide
• IUPAC Traditional name: benzyltrimethylazanium tribromide
• Synonyms: Benzyltrimethylammonium tribromide

Database IDs

• CAS Number: 111865-47-5
• PubChem SID: 162035285
• PubChem CID: 13813470

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%