benzyl(hexyl)dimethylazanium chloride

• ChemBase ID: 140838
• Molecular Formular: C15H26ClN
• Molecular Mass: 255.82664
• Monoisotopic Mass: 255.17537752
• SMILES: CCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C15H26N.ClH/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15;/h7-9,11-12H,4-6,10,13-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: BNDXNEVHWSOJGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(hexyl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(hexyl)dimethylazanium chloride
• Synonyms: Benzylhexyldimethylammonium chloride; Benzyldimethylhexylammonium chloride; 苄基己基二甲基氯化铵; 苄基二甲基己基氯化铵

Database IDs

• CAS Number: 22559-57-5
• MDL Number: MFCD10000893
• Beilstein Number: 4045485
• PubChem SID: 162235076
• PubChem CID: 23274630

CALCULATED PROPERTIES

• Acid pKa: 19.135735
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.034657687
• LogD (pH = 7.4): -0.034657687
• Log P: -0.034657687
• Molar Refractivity: 83.5899 cm^3
• Polarizability: 28.43854 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: ≥96.0% (AT)
• Empirical Formula (Hill Notation): C15H26ClN

DETAILS

Sigma Aldrich - 689718

Packaging
5, 25 g in glass bottle