dibromane pyridine hydrobromide

• ChemBase ID: 111288
• Molecular Formular: C5H6Br3N
• Molecular Mass: 319.81984
• Monoisotopic Mass: 316.8050352
• SMILES: Br.BrBr.c1ccncc1
• Canonical SMILES: c1cccnc1.BrBr.Br
• InChI: InChI=1S/C5H5N.Br2.BrH/c1-2-4-6-5-3-1;1-2;/h1-5H;;1H
• InChIKey: VDCLSGXZVUDARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromane pyridine hydrobromide
• IUPAC Traditional name: bromine pyridine hydrobromide; Brom pyridine hydrobromide
• Synonyms: PYRIDINIUM BROMIDE PERBROMIDE; Pyridinium bromide perbromide; Pyridinium tribromide; Pyridine hydrobromide perbromide; 三溴化吡啶鎓

Database IDs

• CAS Number: 39416-48-3
• EC Number: 254-446-8
• MDL Number: MFCD00013223
• Beilstein Number: 3690144
• Merck Index: 147973
• PubChem SID: 162103070
• PubChem CID: 10990802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• Molar Refractivity: 23.9011 cm^3
• Polarizability: 9.4423685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-136°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 90%

DETAILS

MP Biomedicals - 05218518

MP Biomedicals Rare Chemical collection

REFERENCES

• Selective monobromination of anilines, predominantly at the para-position, can be effected in THF: Synth. Commun., 23, 855 (1993). In aqueous AcOH, alkyl aryl ethers are p-brominated in high yield: Synth. Commun., 28, 499 (1998), whereas aryl methyl ethers are demethylated on heating in xylene: Indian J. Chem., 33B, 288 (1994). Cleaves thioacetals in the presence of TBAB: J. Org. Chem., 46, 1745 (1981).
• Stable, crystalline, readily-handled source of bromine, useful for a wide range of brominations, including ɑ-bromination of ketones: J. Am. Chem. Soc., 70, 417 (1948), and conversion of alkenes to vic-dibromides. See, for example: Org. Synth. Coll., 5, 604 (1973), Note 2. The rate of addition to alkenes increases markedly on increased substitution, so that selective bromination of the more substituted of two double bonds can be achieved: Synthesis, 966 (1979).
• In pyridine, cyclopentenones are converted directly to their ɑ-bromo derivatives (addition-elimination): Synth. Commun., 18, 1323 (1988).