trimethyl(octyl)azanium bromide

• ChemBase ID: 152301
• Molecular Formular: C11H26BrN
• Molecular Mass: 252.23484
• Monoisotopic Mass: 251.12486184
• SMILES: CCCCCCCC[N+](C)(C)C.[Br-]
• Canonical SMILES: CCCCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1
• InChIKey: XCOHAFVJQZPUKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(octyl)azanium bromide
• IUPAC Traditional name: octyltrimethylammonium bromide
• Synonyms: Capryltrimethylammonium bromide; (1-Octyl)trimethylammonium bromide; Trimethyl-1-octylammonium bromide; Octyltrimethylammonium bromide; Trimethyloctylammonium bromide; (1-辛基)三甲基溴化铵; (1-辛基)三甲基溴化铵; 正辛基三甲基溴化铵

Database IDs

• CAS Number: 2083-68-3
• MDL Number: MFCD00051873
• Beilstein Number: 3628448
• PubChem SID: 24886787; 162246446
• PubChem CID: 74964

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.86999345
• LogD (pH = 7.4): -0.86999345
• Log P: -0.86999345
• Molar Refractivity: 68.1793 cm^3
• Polarizability: 22.49962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: RG8275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 97%
• Linear Formula: CH3(CH2)7N(CH3)3(Br)

DETAILS

Sigma Aldrich - 75091

Packaging
5, 25 g in glass bottle