triethyl(hexyl)azanium bromide

• ChemBase ID: 147324
• Molecular Formular: C12H28BrN
• Molecular Mass: 266.26142
• Monoisotopic Mass: 265.1405119
• SMILES: CCCCCC[N+](CC)(CC)CC.[Br-]
• Canonical SMILES: CCCCCC[N+](CC)(CC)CC.[Br-]
• InChI: InChI=1S/C12H28N.BrH/c1-5-9-10-11-12-13(6-2,7-3)8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: NAWZSHBMUXXTGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl(hexyl)azanium bromide
• IUPAC Traditional name: triethyl(hexyl)azanium bromide
• Synonyms: Hexyltriethylammonium bromide; Triethylhexylammonium bromide; 己基三乙基溴化铵; 三乙基己基溴化铵

Database IDs

• CAS Number: 13028-71-2
• MDL Number: MFCD00134532
• PubChem SID: 162241514; 24863773
• PubChem CID: 10825627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.68870693
• LogD (pH = 7.4): -0.68870693
• Log P: -0.68870693
• Molar Refractivity: 73.2231 cm^3
• Polarizability: 24.346558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)5N(C2H5)3Br

DETAILS

Sigma Aldrich - 380830

Packaging
25 g in glass bottle