CAS: 863870-87-5; 3-Bromo-2-Chlorophenol

• 英文名称3-Bromo-2-Chlorophenol
• 中文名称3-溴-2-氯苯酚
• IUPAC名称3-bromo-2-chlorophenol
• 其它别名3-溴-2-氯苯酚(Cas号:863870-87-5)
• CAS编号863870-87-5
• MFCD编号:MFCD08166321
• EINECS号:801-910-8
• 分子式:C6H4BrClO
• 分子量:207.45
• 产品CID: 1865286
• 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: DUKKNDLIWRYBCT-UHFFFAOYSA-N
• InChI=1S/C6H4BrClO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H…
• 计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数0.0

物理性质

• 熔点60 °C
• 沸点246.1°C at 760 mmHg
• 闪点102.7±21.8 °C
• 密度1.8±0.1 g/cm3
• pKa:7.53±0.10(预测)
• PSA:20.23
• LogP:2.8081
• 折射率1.619
• 蒸汽压0.0±0.5 mmHg at 25°C
• 外观形态白色至淡棕色固体
• 储存条件惰性气氛,室温
• 产品应用该化合物用作合成PD-1/PD-L1抑制剂和双D2受体和DAT受体抑制剂的文献.

MSDS等安全信息

• GHS符号GHS07
• 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2A
• 警示词Warning
• 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.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险品标志Xi

欧盟法规

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合成工艺路线路线简述

• 合成目标产物 3-Bromo-2-Chlorophenol 主要起始原料 2-Chlorophenol
• 863870-81-9 = 863870-87-5
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,Reflux
  标题:Design,Synthesis,And Evaluation Of Glut Inhibitors
  作者:Granchi,Carlotta; Et Al
  参考文献:Methods In Molecular Biology (New York 日期:2018 卷标:1713 页码:93-108]
  
  = 863870-87-5 + 183802-98-4 + 13659-24-0
  反应条件:1.1 Reagents: Chlorosuccinimide Catalysts: N,N′′-(1R,2R)-1,2-Cyclohexanediylbis[n′-[3,5-Bis(Trifluoromethyl)Phenyl]Thiourea Solvents: Chloroform-D; 3 H,Rt
  标题:The Catalyst-Controlled Regiodivergent Chlorination Of Phenols
  作者:Maddox,Sean M.; Et Al
  参考文献:Organic Letters 日期:2016 卷标:18(21) 页码:5476-5479]
  
  863870-81-9 = 863870-87-5
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 6.5 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; Neutralized,Rt
  标题:A New And Efficient Synthesis Of 4-Functionalized Benzo[b]Furans From 2,3-Dihalophenols
  作者:Sanz,Roberto; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2005 卷标:70(16) 页码:6548-6551]
  
  863870-72-8 = 863870-87-5
  反应条件:1.1 Reagents: Diisopropylamine,Butyllithium Solvents: Tetrahydrofuran,Hexane; 30 Min,0 °C; 0 °C -> -78 °C1.2 30 Min,-78 °C1.3 30 Min,-78 °C; -78 °C -> Rt2.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 6.5 H,Reflux2.2 Reagents: Hydrochloric Acid Solvents: Water; Neutralized,Rt
  标题:A New And Efficient Synthesis Of 4-Functionalized Benzo[b]Furans From 2,3-Dihalophenols
  作者:Sanz,Roberto; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2005 卷标:70(16) 页码:6548-6551]
  
  863870-72-8 = 863870-87-5
  反应条件:1.1 Reagents: Diisopropylamine,Butyllithium Solvents: Tetrahydrofuran; 0 °C -> -78 °C; 1 H,-78 °C1.2 Reagents: Hexachloroethane Solvents: Tetrahydrofuran; 30 Min,-78 °C2.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,Reflux
  标题:Design,Synthesis,And Evaluation Of Glut Inhibitors
  作者:Granchi,Carlotta; Et Al
  参考文献:Methods In Molecular Biology (New York 日期:2018 卷标:1713 页码:93-108]
  
  88-10-8 = 863870-87-5
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 3 H,Rt2.1 Reagents: Diisopropylamine,Butyllithium Solvents: Tetrahydrofuran; 0 °C -> -78 °C; 1 H,-78 °C2.2 Reagents: Hexachloroethane Solvents: Tetrahydrofuran; 30 Min,-78 °C3.1 Reagents: Sodium Hydroxide Solvents: Ethanol; Overnight,Reflux
  标题:Design,Synthesis,And Evaluation Of Glut Inhibitors
  作者:Granchi,Carlotta; Et Al
  参考文献:Methods In Molecular Biology (New York 日期:2018 卷标:1713 页码:93-108]
  
  88-10-8 = 863870-87-5
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; 10 Min,-78 °C; -78 °C -> Rt; 30 Min,Rt1.2 Solvents: Tetrahydrofuran; 36 H,Reflux2.1 Reagents: Diisopropylamine,Butyllithium Solvents: Tetrahydrofuran,Hexane; 30 Min,0 °C; 0 °C -> -78 °C2.2 30 Min,-78 °C2.3 30 Min,-78 °C; -78 °C -> Rt3.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 6.5 H,Reflux3.2 Reagents: Hydrochloric Acid Solvents: Water; Neutralized,Rt
  标题:A New And Efficient Synthesis Of 4-Functionalized Benzo[b]Furans From 2,3-Dihalophenols
  作者:Sanz,Roberto; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2005 卷标:70(16) 页码:6548-6551]
  
  = 863870-87-5 + 183802-98-4 + 13659-24-0
  反应条件:1.1 Reagents: 1,3-Dichloro-5,5-Dimethylhydantoin Catalysts: 2-Propanamine,N-(1-Methylethyl)-,Hydrochloride (1:1) Solvents: Toluene; 4 H,0 °C1.2 Reagents: Sodium Sulfite Solvents: Water
  标题:Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation And Phenylselenation Of Phenols: Scope And Applications
  作者:Xiong,Xiaodong; Et Al
  参考文献:Acs Catalysis 日期:2018 卷标:8(5) 页码:4033-4043

海关参考信息

• 2903919090-氯苯
  2908199090-其他酚的卤化衍生物
  2908999090-其他酚的硝化衍生物
  2918290000-其他含酚基羧酸
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• 详情请参考：📖 海关编码查询和海关进出口税则

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