4-(bromomethyl)-N,N,N-trimethylanilinium bromide

• ChemBase ID: 179196
• Molecular Formular: C10H15Br2N
• Molecular Mass: 309.0408
• Monoisotopic Mass: 306.95712349
• SMILES: c1c(ccc(c1)[N+](C)(C)C)CBr.[Br-]
• Canonical SMILES: BrCc1ccc(cc1)[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C10H15BrN.BrH/c1-12(2,3)10-6-4-9(8-11)5-7-10;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: SVBSOBMMVYNRBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N,N,N-trimethylanilinium bromide
• IUPAC Traditional name: 4-(bromomethyl)-N,N,N-trimethylanilinium bromide
• Synonyms: [4-(Trimethylammonium)benzyl] Bromide

Database IDs

• PubChem SID: 164235106
• PubChem CID: 71752813

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1943126
• LogD (pH = 7.4): -1.1943126
• Log P: -1.1943126
• Molar Refractivity: 68.5297 cm^3
• Polarizability: 21.73428 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 175-180°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere