dodecyltrimethylazanium bromide

• ChemBase ID: 138750
• Molecular Formular: C15H34BrN
• Molecular Mass: 308.34116
• Monoisotopic Mass: 307.18746209
• SMILES: CCCCCCCCCCCC[N+](C)(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: XJWSAJYUBXQQDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyltrimethylazanium bromide
• IUPAC Traditional name: dodecyltrimethylammonium bromide
• Synonyms: Lauryltrimethylammonium bromide; Dodecyltrimethylammonium bromide; (1-Dodecyl)trimethylammonium bromide; 月桂基三甲基溴化铵; 十二烷基三甲基溴化铵; (1-十二烷基)三甲基溴化铵

Database IDs

• CAS Number: 1119-94-4
• EC Number: 214-290-3
• MDL Number: MFCD00011767
• Beilstein Number: 3597463
• PubChem SID: 24894108; 162233001; 24867824; 24893920
• PubChem CID: 14249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9082812
• LogD (pH = 7.4): 0.9082812
• Log P: 0.9082812
• Molar Refractivity: 86.5833 cm^3
• Polarizability: 29.887444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Melting Point: 246 °C (dec.)(lit.); ca 245°C dec.
• Absorption Wavelength: λ: 240 nm Amax: ≤0.2; λ: 250 nm Amax: ≤0.03; λ: 260 nm Amax: ≤0.02; λ: 500 nm Amax: ≤0.02

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BQ3195000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 26-36/37-57; 26-36-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400-H410; H301-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P501; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98%; ≥98.0% (AT); ≥99.0% (AT); 99%
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test
• Ignition Residue: <0.1%
• Description: cationic
• Impurities: <0.001% Phosphorus (P); <0.1% Insoluble matter
• Cation Traces: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.002%; K: <0.005%; Mg: <0.0005%; Na: <0.005%; NH4+: <0.1%; Pb: <0.001%; Zn: <0.0005%
• Antion Traces: sulfate (SO42-): <0.05%
• λ: 10 % in H2O
• Product Line: BioXtra
• Linear Formula: CH3(CH2)11N(CH3)3Br

DETAILS

Sigma Aldrich - D8638

Packaging
25, 100 g in poly bottle