tetrahexylazanium bromide

• ChemBase ID: 89185
• Molecular Formular: C24H52BrN
• Molecular Mass: 434.58038
• Monoisotopic Mass: 433.32831267
• SMILES: [N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC.[Br-]
• Canonical SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• InChI: InChI=1S/C24H52N.BrH/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;/h5-24H2,1-4H3;1H/q+1;/p-1
• InChIKey: SYZCZDCAEVUSPM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahexylazanium bromide
• IUPAC Traditional name: tetrahexylazanium bromide
• Synonyms: Tetrahexylammonium bromide; Tetrahexyl ammonium bromide; Tetra-n-hexylammonium bromide; 四己基溴化铵; 四正己基溴化铵

Database IDs

• CAS Number: 4328-13-6
• EC Number: 224-363-1
• MDL Number: MFCD00011858
• Beilstein Number: 3637302
• PubChem SID: 24888875; 24855240; 24888878; 162076068
• PubChem CID: 78026

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.879978
• LogD (pH = 7.4): 4.879978
• Log P: 4.879978
• Molar Refractivity: 128.2041 cm^3
• Polarizability: 46.510445 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~97 °C; 99-100 °C(lit.); ca 95-100°C
• Absorption Wavelength: λ: 240 nm Amax: 0.06; λ: 250 nm Amax: 0.04; λ: 260 nm Amax: 0.03; λ: 500 nm Amax: 0.03

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥99.0% (AT); 98%; 99%
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test
• λ: 10 % in methanol
• Linear Formula: [CH3(CH2)5]4N(Br)

DETAILS

Sigma Aldrich - 252816

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• Phase-transfer catalyst used in conjunction with CaBr₂ for conversion of alkyl chlorides to bromides: Synthesis, 34 (1984).