pyridin-1-ium; tribroman-2-uide

• ChemBase ID: 77576
• Molecular Formular: C5H6Br3N
• Molecular Mass: 319.81984
• Monoisotopic Mass: 316.8050352
• SMILES: [nH+]1ccccc1.[Br-](Br)Br
• Canonical SMILES: c1ccc[nH+]c1.Br[Br-]Br
• InChI: InChI=1S/C5H5N.Br3/c1-2-4-6-5-3-1;1-3-2/h1-5H;/q;-1/p+1
• InChIKey: NSBNSZAXNUGWDJ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium; tribroman-2-uide
• IUPAC Traditional name: pyridium; tribroman-2-uide
• Synonyms: Pyridinium bromide perbromide; Pyridinium tribromide; Pyridinium tribromide; PVPHP; Poly(4-vinylpyridine hydrobromide perbromide); Pyridine hydrobromide perbromide polymer-bound; Pyridinium tribromide polymer-bound; Pyridinium tribromide; Pyridine hydrobromide perbromide; Pyridine perbromide hydrobromide; PYRIDINIUM BROMIDE PERBROMIDE; Monopyridin-1-ium tribromide; 氢溴酸吡啶过溴化物; 过溴化吡啶 氢溴酸盐; 过溴化氢溴化吡啶; 三溴化吡啶鎓; 聚(4-乙烯基氢溴酸吡啶过溴化物); 聚合物键合型氢溴酸吡啶过溴化物; 聚合物键合型三溴化吡啶鎓

Database IDs

• CAS Number: 39416-48-3
• EC Number: 254-446-8
• MDL Number: MFCD00013223
• Beilstein Number: 3690144
• PubChem SID: 162042448; 24848096; 24888042; 24888043
• PubChem CID: 11983801

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• Molar Refractivity: 25.1598 cm^3
• Polarizability: 9.677758 Å^3
• Polar Surface Area: 14.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-133(dec)°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2811; 3261
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2
• Risk Statements: 34; 37/38; R:34
• Safety Statements: 24/25; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314; H315-H335
• GHS Precautionary statements: P261; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; 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; UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%; ≥90% (RT); 90%; 95+%
• Grade: technical; technical grade
• Particle Size: ~60 mesh
• Loss on Drying: ≤2% loss on drying
• Extent of Labeling: ~2 mmol/g Br3 loading
• Matrix: crosslinked with 2% DVB
• Empirical Formula (Hill Notation): C5H5N·HBr·Br2

DETAILS

MP Biomedicals - 02151987

Purity: ~95%
Reported to be an easily handled brominating agent.

Sigma Aldrich - 133248

Application
Easy to handle brominating agent.1,2,3
Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 82795

Other Notes
Easy to handle, stable and regenerable polymeric brominating agent, useful for the bromination of alkenes and ketones1
Packaging
50 g in glass bottle

Sigma Aldrich - 82791

Other Notes
Convenient and easy to measure brominating agent1

REFERENCES

• Anal. Chim. Acta, 52: 152 (1970).