1-hexadecylpyridin-1-ium hydrate bromide

• ChemBase ID: 149090
• Molecular Formular: C21H40BrNO
• Molecular Mass: 402.4524
• Monoisotopic Mass: 401.22932691
• SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-]
• InChI: InChI=1S/C21H38N.BrH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
• InChIKey: HVWZDJSNXREVCK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecylpyridin-1-ium hydrate bromide
• IUPAC Traditional name: cetylpyridinium hydrate bromide
• Synonyms: 1-Hexadecylpyridinium bromide; Cetylpyridinium bromide hydrate; 1-十六烷基溴化吡啶; 溴代十六烷基吡啶 水合物

Database IDs

• CAS Number: 202869-92-9
• EC Number: 205-428-3
• MDL Number: MFCD00150003
• PubChem SID: 162243258; 24856871
• PubChem CID: 16211806

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.470928
• LogD (pH = 7.4): 3.470928
• Log P: 3.470928
• Molar Refractivity: 99.1421 cm^3
• Polarizability: 39.16092 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-26-36/37/38
• Safety Statements: 26-28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-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 2811 6.1/PG 1

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C21H38BrN · xH2O

DETAILS

Sigma Aldrich - 285315

Packaging
100 g in glass bottle