1-hexadecylpyridin-1-ium bromide

• ChemBase ID: 107856
• Molecular Formular: C21H38BrN
• Molecular Mass: 384.43712
• Monoisotopic Mass: 383.21876222
• SMILES: [Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C21H38N.BrH/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/q+1;/p-1
• InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecylpyridin-1-ium bromide
• IUPAC Traditional name: cetylpyridinium bromide
• Synonyms: Cetylpyridinium bromide; Hexadecylpyridinium bromide; Cetylpyridinium bromide monohydrate; (1-Hexadecyl)pyridinium bromide monohydrate; CETYLPYRIDINIUM BROMIDE; 溴代鲸蜡基吡啶; 溴化十六烷基吡啶; (1-十六烷基)溴化吡啶鎓,一水化合物

Database IDs

• CAS Number: 140-72-7
• EC Number: 205-428-3
• MDL Number: MFCD00011988; MFCD00150003
• Beilstein Number: 3778948
• PubChem SID: 162093968; 24874333; 24892816
• PubChem CID: 8816

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• RTECS: UU4848000
• European Hazard Symbols: Highly toxic (T+); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-26-36/37/38; 22-36/37/38
• Safety Statements: 26-28-36/37-45; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H330-H335-H413
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 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 2

Product Information

• Purity: ≥97.0%; 98%
• Description: cationic
• Empirical Formula (Hill Notation): C21H38BrN

DETAILS

MP Biomedicals - 05205223

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 52340

Packaging
100 g in poly bottle