CAS: 90347-66-3; Methyl 3-Iodo-4-Methylbenzoate

• 英文名称Methyl 3-Iodo-4-Methylbenzoate
• 中文名称3-碘-4-甲基苯甲酸甲酯
• IUPAC名称methyl 3-iodo-4-methylbenzoate
• 其它别名3-Iodo-4-Methyl-Benzoic Acid Methyl Ester; Ethyl5-Phenyl-1,3,4-Oxadiazole-2-Carboxylate; 3-Iodo-4-Methylbenzoic Acid Methyl Ester; 8Wlv4P4Hca; Methyl 3-Iodo-P-Toluate; 3-Jod-4-Methylbenzoesauremethylester; Dtx
• CAS编号90347-66-3
• MFCD编号:MFCD00230583
• EINECS号:680-935-4
• FDA UNII编号:8WLV4P4HCA
• 分子式:C9H9IO2
• 分子量:276.07
• 产品CID: 1935974
• 产品分类化学试剂 → 有机试剂 → 酯类

• 相似结构搜索
• InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
• InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3…
• 计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数2.0

物理性质

• 熔点93-95 °C
• 沸点302.9±30.0 °C at 760 mmHg
• 闪点137.0±24.6 °C
• 密度1.7±0.1 g/cm3
• PSA:26.3
• LogP:3.77
• 折射率1.588
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Not Miscible Or Difficult To Mix With Water.
• 敏感性光敏感
• 外观形态白色或无色至黄色粉末至块状物至透明液体
• 储存条件2-8°C(避光保存)
• 产品应用该化合物用于制作可口服生物可获的GZD824,针对断点聚点区域-ABELSON(BCR-ABL)的红细胞和克服抗菌药物抗药性的试剂.

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
  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.
• 防范说明P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
• 危险品标志Xi
• 风险等级Irritant
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

上下游产品

合成工艺路线路线简述

• 165803-89-4 = 90347-66-3
  反应条件:1.1 Reagents: Oxygen Catalysts: Potassium Carbonate,Cobalt Oxide (Co3O4) (On Modified Vulcan Xc72R Support Formed By Pyrolysis With Nitrogen-Ligated Cobalt(Ii) Acetate Complexes); 24 H,1 Bar,60 °C
  标题:Selective Oxidation Of Alcohols To Esters Using Heterogeneous Co3O4-N@c Catalysts Under Mild Conditions
  作者:Jagadeesh,Rajenahally V.; Junge,Henrik; Pohl,Marga-Martina; Radnik,Joerg; Brueckner,Angelika; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2013 卷标:135(29) 页码:10776-10782]
  
  82998-57-0 = 90347-66-3
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Methanol,Water
  标题:The Use Of Palladium Catalysis For The Formation Of Fused Aromatic Compounds And For The Diastereoselective Formate Reduction Of Allylic Carbonates
  作者:Paquin,Jean-Francois
  参考文献:2004]
  
  82998-57-0 = 90347-66-3
  反应条件:1.1 Catalysts: Sulfuric Acid Solvents: Methanol; 19 H,Reflux; Cooled
  标题:Rapid Synthesis Of Abelson Tyrosine Kinase Inhibitors Using Click Chemistry
  作者:Kalesh,Karunakaran A.; Liu,Kai; Yao,Shao Q.
  参考文献:Organic & Biomolecular Chemistry 日期:2009 卷标:7(24) 页码:5129-5136]
  
  82998-57-0 + 18107-18-1 = 90347-66-3
  反应条件:1.1 Solvents: Methanol,Benzene,Hexane; Rt; 10 Min,Rt
  标题:C3 Halogen And C8'' Substituents On Stilbene Arotinoids Modulate Retinoic Acid Receptor Subtype Function
  作者:Alvarez,Susana; Khanwalkar,Harshal; Alvarez,Rosana; Erb,Cathie; Martinez,Claudio; Et Al
  参考文献:Chemmedchem 日期:2009 卷标:4(10) 页码:1630-1640]
  
  82998-57-0 = 90347-66-3
  反应条件:1.1 Catalysts: Sulfuric Acid; 24 H,65 °C; Cooled
  标题:Design,Synthesis,And Structure-Activity Relationship Studies Of 3-(Phenylethynyl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine Derivatives As A New Class Of Src Inhibitors With Potent Activities In Models Of Triple Negative Breast Cancer
  作者:Zhang,Chun-Hui; Zheng,Ming-Wu; Li,Ya-Ping; Lin,Xing-Dong; Huang,Mei; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2015 卷标:58(9) 页码:3957-3974]
  
  82998-57-0 = 90347-66-3
  反应条件:1.1 Catalysts: Sulfuric Acid Solvents: Methanol
  标题:Palladium-Catalyzed Sequential Alkylation-Alkenylation Reactions And Their Application To The Synthesis Of Fused Aromatic Rings
  作者:Lautens,Mark; Paquin,Jean-Francois; Piguel,Sandrine; Dahlmann,Marc
  参考文献:Journal Of Organic Chemistry 日期:2001 卷标:66(24) 页码:8127-8134]
  
  99-75-2 = 90347-66-3
  反应条件:1.1 Reagents: Iodine,Sodium Periodate Solvents: Acetic Acid,Acetic Anhydride; 5 - 10 °C1.2 Reagents: Sulfuric Acid; 5 - 10 °C1.3 5 - 10 °C; 1 H,Rt; 4 H,40 °C
  标题:Enantiomerically Pure Axially Chiral Aminocarbene Complexes Of Chromium
  作者:Meca,Ludek; Cisarova,Ivana; Drahonovsky,Dusan; Dvorak,Dalimil
  参考文献:Organometallics 日期:2008 卷标:27(8) 页码:1850-1858]
  
  82998-57-0 = 90347-66-3
  反应条件:1.1 Reagents: Hydrogen Ion; Reflux
  标题:Solvolysis Of 2-Chloro-2(3,4-Disubstituted) Phenylpropanes: Validity Of Hammett-Brown σ+ Constants In Assessing Additive Effects Of Substituents
  作者:Taha,Ahmed A.
  参考文献:International Journal Of Chemical Kinetics 日期:2012 卷标:44(8) 页码:514-523]
  
  18595-18-1 = 90347-66-3
  反应条件:1.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 0 °C; 2 H,0 °C1.2 Reagents: Potassium Iodide Solvents: Water; 0 °C -> Rt1.3 Reagents: Sodium Thiosulfate Solvents: Water
  标题:Design,Synthesis,And Biological Evaluation Of 3-(Imidazo[1,2-A]Pyrazin-3-Ylethynyl)-4-Isopropyl-N-(3-((4-Methylpiperazin-1-Yl)Methyl)-5-(Trifluoromethyl)Phenyl)Benzamide As A Dual Inhibitor Of Discoidin Domain Receptors 1 And 2
  作者:Wang,Zhen; Zhang,Yali; Pinkas,Daniel M.; Fox,Alice E.; Luo,Jinfeng; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2018 卷标:61(17) 页码:7977-7990

海关参考信息

• 2906210000-苄醇
  2912110000-甲醛
  2912210000-苯甲醛
  2915110000-甲酸
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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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