benzyltrimethylazanium dibromane bromide

• ChemBase ID: 295934
• Molecular Formular: C10H16Br3N
• Molecular Mass: 389.95274
• Monoisotopic Mass: 386.88328552
• SMILES: C[N+](C)(C)Cc1ccccc1.[Br-].BrBr
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.BrBr.[Br-]
• InChI: InChI=1S/C10H16N.Br2.BrH/c1-11(2,3)9-10-7-5-4-6-8-10;1-2;/h4-8H,9H2,1-3H3;;1H/q+1;;/p-1
• InChIKey: GSDDWZVWOXMLJZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium dibromane bromide
• IUPAC Traditional name: Brom benzyltrimethylazanium bromide
• Synonyms: Benzyltrimethylammonium tribromide; 苄基三甲基三溴化铵

Database IDs

• CAS Number: 111865-47-5
• MDL Number: MFCD00134423
• PubChem SID: 180681465
• PubChem CID: 10992774

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

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%