tetraheptylazanium bromide

• ChemBase ID: 132109
• Molecular Formular: C28H60BrN
• Molecular Mass: 490.6867
• Monoisotopic Mass: 489.39091293
• SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Br-]
• Canonical SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Br-]
• InChI: InChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
• InChIKey: YQIVQBMEBZGFBY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraheptylazanium bromide
• IUPAC Traditional name: tetraheptylazanium bromide
• Synonyms: Tetraheptylammonium bromide; Tetra-n-heptylammonium bromide; 四庚基溴化铵; 四正庚基溴化铵

Database IDs

• CAS Number: 4368-51-8
• EC Number: 224-459-3
• MDL Number: MFCD00011861
• Beilstein Number: 3763391
• PubChem SID: 24900384; 24888877; 24888874; 162226386
• PubChem CID: 78073

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6582527
• LogD (pH = 7.4): 6.6582527
• Log P: 6.6582527
• Molar Refractivity: 146.6081 cm^3
• Polarizability: 53.898518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.); 87-89°C; 89-91 °C
• Absorption Wavelength: λ: 240 nm Amax: 0.04; λ: 250 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

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%; ≥99.0% (AT); 98%; 99%
• Grade: for ion pair chromatography; Ion-Pair reagent
• Suitability: corresponds to standard for filter test
• Description: cationic
• λ: 10 % in methanol
• Linear Formula: [CH3(CH2)6]4N(Br)

DETAILS

Sigma Aldrich - 87301

Packaging
10, 50 g in glass bottle