hexyltrimethylazanium bromide

• ChemBase ID: 152369
• Molecular Formular: C9H22BrN
• Molecular Mass: 224.18168
• Monoisotopic Mass: 223.09356171
• SMILES: CCCCCC[N+](C)(C)C.[Br-]
• Canonical SMILES: CCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C9H22N.BrH/c1-5-6-7-8-9-10(2,3)4;/h5-9H2,1-4H3;1H/q+1;/p-1
• InChIKey: JYVPKRHOTGQJSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyltrimethylazanium bromide
• IUPAC Traditional name: hexyltrimethylazanium bromide
• Synonyms: Hexyltrimethylammonium bromide; (1-Hexyl)trimethylammonium bromide; 己基三甲基溴化铵; (1-己基)三甲基溴化铵

Database IDs

• CAS Number: 2650-53-5
• EC Number: 000-000-0
• MDL Number: MFCD00051872
• Beilstein Number: 3913229
• PubChem SID: 162246514; 24877908
• PubChem CID: 10059492

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7591308
• LogD (pH = 7.4): -1.7591308
• Log P: -1.7591308
• Molar Refractivity: 58.9773 cm^3
• Polarizability: 18.805807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180°C

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: 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); 98%
• Linear Formula: CH3(CH2)5N(Br)(CH3)3

DETAILS

Sigma Aldrich - 53272

Packaging
25 g in poly bottle