CAS: 89642-49-9; 4-Bromo-3-Nitrobenzonitrile

该化合物是一种有机化合物,其特征是存在溴原子和一个硝基苯环的硝化物组,该化合物的分子结构包括一个苯基环的4个位置上替换的苯环和一个溴原子,以及一个硝基子组的3个位置上替换的苯基环,而硝基苯组(-CN)通常附在苯基环上,处于1位位置.该化合物以其在有机合成中的潜在应用以及作为制药和农用化学品生产的中间体而闻名.该化合物在室内温度上一般是固体,在有机溶剂中可能表现出中等溶性.硝基和溴亚基亚基亚成分的存在可以影响其再活性,使它成为各种化学反应,包括核分裂替代和混合反应的一个有用的建筑块.在处理该化合物时,应当采取安全防范措施,因为它因其化学性质而可能对健康构成危险.

英文名称4-Bromo-3-Nitrobenzonitrile
中文名称4-溴-3-硝基苯腈
IUPAC名称4-bromo-3-nitrobenzonitrile
其它别名4-溴-3-硝基苯腈; 4-溴-3-硝基苯甲腈; 2-Bromo-5-Cyanonitrobenzene
CAS编号89642-49-9
MFCD编号:MFCD00982006
EINECS号:640-536-8
分子式:C7H3BrN2O2
分子量:227.01
产品CID: 1918220
产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

相似结构搜索
InChIKey: FXRMUJPWDOLCLX-UHFFFAOYSA-N
InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H…
计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数1.0

物理性质

熔点116-120°C
沸点268.6°C at 760 mmHg
闪点116.3±23.2 °C
密度1.8±0.1 g/cm3
PSA:66.93
LogP:2.22898
折射率1.639
蒸汽压0.0±0.5 mmHg at 25°C
外观形态白色至淡黄色至浅橙色粉末至晶体
储存条件2-8°C
产品应用该化合物是有机合成中具有广泛应用前景的重要有机合成中间体,原因是在芳香环上存在两个代向替代物(硝基和西诺组),以及一个可参与进一步转化的活性溴原子.

MSDS等安全信息

GHS象形图
GHS符号GHS07;
注释: Exclamation mark
危险类别特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
严重眼刺激类别2A
警示词Warning(警告)
危险描述H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
UN编号NONH for all modes of transport
危险品标志Xi
WGK Germany3

欧盟法规

ECHA物质C&L通报

上下游产品

合成工艺路线路线简述

623-00-7 = 89642-49-9
反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid Solvents: Water; 15 Min,0 °C
标题:Flavin-Catalyzed Oxidation Of Amines And Sulfides With Molecular Oxygen: Biomimetic Green Oxidation
作者:Imada,Yasushi; Iida,Hiroki; Ono,Satoshi; Masui,Yoshiyuki; Murahashi,Shun-Ichi
参考文献:Chemistry - An Asian Journal 日期:2006 卷标:1(1-2) 页码:136-147]

623-00-7 = 89642-49-9
反应条件:1.1 Reagents: Nitric Acid
标题:Mononitrohalobenzene With Labile Halogen
作者:Borsche,W.; Stackmann,L.; Makaroff,J.
参考文献:Berichte Der Deutschen Chemischen Gesellschaft 日期:1916 卷标:49 页码:2222-43]

623-00-7 = 89642-49-9
反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid Solvents: Water; Cooled; Rt; 2 H,Rt
标题:Selection And Optimization Of Hits From A High-Throughput Phenotypic Screen Against Trypanosoma Cruzi
作者:Keenan,Martine; Alexander,Paul W.; Chaplin,Jason H.; Abbott,Michael J.; Diao,Hugo; Et Al
参考文献:Future Medicinal Chemistry 日期:2013 卷标:5(15) 页码:1733-1752

4-溴苯腈置于硫酸,硝酸体系中,化学反应 3.0H,以56%的收率获得产物3-硝基-4-溴苯腈
参考文献:Compositions For Treatment Of Cystic Fibrosis And Other Chronic Diseases
标题:Compositions For Treatment Of Cystic Fibrosis And Other Chronic Diseases
摘要:本发明涉及含有上皮钠通道活性抑制剂与至少一种abc转运蛋白调节剂化合物(a式,B式,C式或d式)的药物组合物.该发明还涉及这些药物配方,以及使用这些组合物治疗cftr介导的疾病,特别是囊性纤维化的方法.

海关参考信息

2902300000-甲苯
2926909090-其他腈基化合物
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-2012172350-A1
优先权日:2009-09-11
标题 :Histamine h3 inverse agonists and antagonists and methods of use thereof
发明人：CHYTIL MILAN; ENGEL SHARON R; FANG QUN KEVIN
权利人:CHYTIL MILAN; ENGEL SHARON R; FANG QUN KEVIN; SUNOVION PHARMACEUTICALS INC
摘要:Provided herein are fused imidazolyl compounds, methods of synthesis, and methods of use thereof. The compounds provided herein are useful for the treatment, prevention, and/or management of various disorders, including, e.g., neurological disorders and metabolic disorders. Compounds provided herein inhibit the activity of histamine H3 receptors and modulate the release of various neurotransmitters, such as, e.g., histamine, acetylcholine, norepinephrine, and dopamine (e.g. at the synapse). Pharmaceutical compositions containing the compounds and their methods of use are also provided herein.

专利号:US-7951827-B2
优先权日:2005-05-05
标题:Synthesis and antiprotozoal activity of dicationic 3,5-diphenylisoxazoles
发明人：TIDWELL RICHARD R; BAKUNOVA SVETLANA M; BAKUNOV STANISLAV; PATRICK DONALD A
权利人:UNIV NORTH CAROLINA
摘要:Novel dicationic 3,5-diphenylisoxazole compounds are described. Synthetic routes to these novel compounds are provided. Several of the compounds displayed in vitro activity versus Trypanosoma brucei brucei and Plasmodium falciparum comparable to that of furamidine. A majority of the novel compounds also were less toxic to VERO cells than furamidine.

专利号:US-8404670-B2
优先权日:2009-02-11
标题:Histamine H3 inverse agonists and antagonists and methods of use thereof
发明人：CHYTIL MILAN; ENGEL SHARON R; FANG QUN KEVIN; SPEAR KERRY L
权利人:CHYTIL MILAN; ENGEL SHARON R; FANG QUN KEVIN; SPEAR KERRY L; SUNOVION PHARMACEUTICALS INC
摘要:Provided herein are fused imidazolyl compounds, methods of synthesis, and methods of use thereof. The compounds provided herein are useful for the treatment, prevention, and/or management of various disorders, such as neurological disorders and metabolic disorders. Compounds provided herein inhibit the activity of histamine H3 receptors and modulate the release of various neurotransmitters, such as histamine, acetylcholine, norepinephrine, and dopamine (e.g. at the synapse). Pharmaceutical formulations containing the compounds and their methods of use are also provided herein.