dibromane pyridine hydrobromide

• ChemBase编号: 111288
• 分子式: C5H6Br3N
• 平均质量: 319.81984
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: dibromane pyridine hydrobromide
• IUPAC传统名: bromine pyridine hydrobromide; Brom pyridine hydrobromide
• 别名: 三溴化吡啶鎓; PYRIDINIUM BROMIDE PERBROMIDE; Pyridinium bromide perbromide; Pyridinium tribromide; Pyridine hydrobromide perbromide

登记号

• CAS号: 39416-48-3
• EC号: 254-446-8
• MDL号: MFCD00013223
• Beilstein号: 3690144
• 默克索引号: 147973
• PubChem SID: 162103070
• PubChem CID: 10990802

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• 摩尔折射率: 23.9011 cm^3
• 极化性: 9.4423685 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128-136°C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45-60
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: tech. 90%

详细说明

MP Biomedicals - 05218518

MP Biomedicals Rare Chemical collection

参考文献

• 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).