CAS: 84-16-2; Rel-4,4'-((3R,4S)-Hexane-3,4-Diyl)Diphenol

• 英文名称Rel-4,4'-((3R,4S)-Hexane-3,4-Diyl)Diphenol
• 中文名称己烷雌酚
• IUPAC名称4,4'-((3R,4S)-hexane-3,4-diyl)diphenol
• 其它别名Phenol,4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-; Phenol,4,4'-(1,2-diethylethylene)di-, meso- (8CI); Cycloestrol; Erythrohexestrol; Estrifar; Estronal; Extra-Plex; Hexanoestrol; Hexestrofen; Hexestrol; Hexoestrol; Hexron; Hormoestrol; Mesohexestrol; Sinestrol; Synestrol; Synoestrol; Synthovo; Syntrogene; meso-3,4-Bis(p-hydroxyphenyl)-n-hexane; meso-3,4-Di(p-hydroxyphenyl)-n-hexane; meso-Hexestrol
• CAS编号84-16-2
• MFCD编号:MFCD00068996
• EINECS号:201-518-1
• 分子式:C18H22O2
• 分子量:270.37
• 产品CID: 1830016
• 产品分类原料药 → 激素及调节内分泌功能类药 → 雌激素及孕激素类药

• 相似结构搜索
• 产品信息参考;;;
• InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-N
• InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3…
• 计算化学: 氢键受体数2.0氢键供体数2.0可旋转键数5.0

物理性质

• 熔点186 °C
• 沸点399.5±22.0 °C at 760 mmHg
• 闪点181.6±16.9 °C
• 密度1.1±0.1 g/cm3
• pKa:9.80±0.26(预测)
• PSA:40.46
• LogP:4.98
• 折射率1.582
• 蒸汽压0.0±1.0 mmHg at 25°C
• 溶解性Almost Transparency In Methanol
• 外观形态白色至几乎白色固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物是一种非类粒合成雌激素.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别致癌性 类别1B
  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)
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
• 警示词Danger(危险)
• 危险描述H350 |可能致癌.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P201-P202-P280-P308+P313-P405-P501
• UN编号2811
• 危险品标志T
• 安全声明53-45
• 危险类别码45
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 28231-25-6 = 84-16-2
  反应条件:1.1 Reagents: Boron Tribromide Solvents: Dichloromethane; -72 °C; -72 °C -> Rt; 3.5 H,Rt1.2 Solvents: Water; Cooled
  标题:Regioselective And Stereoselective Heck-Matsuda Arylations Of Trisubstituted Allylic Alkenols And Their Silyl And Methyl Ether Derivatives To Access Two Contiguous Stereogenic Centers: Expanding The Redox-Relay Process And Application In The Total Synthesis Of Meso-Hexestrol
  作者:Frota,Carlise; Polo,Ellen Christine; Esteves,Henrique; Duarte Correia,Carlos Roque
  参考文献:Journal Of Organic Chemistry 日期:2018 卷标:83(4) 页码:2198-2209]
  
  1160112-09-3 = 84-16-2
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Ethanol; 0.1 Mpa,Rt
  标题:Cobalt-Catalyzed Arylzincation Of Alkynes
  作者:Murakami,Kei; Yorimitsu,Hideki; Oshima,Koichiro
  参考文献:Organic Letters 日期:2009 卷标:11(11) 页码:2373-2375]
  
  78387-61-8 = 84-16-2 [标题:Reaction Conditions
  标题:1-Dehydrohexestrol. Synthesis Of A Precursor For The Preparation Of Tritium-Labeled Hexestrol Derivatives And Its Use In A New,Convenient Synthesis Of Tritium-Labeled O-Azidohexestrol
  作者:Goswami,Ramanuj; Kilbourn,Michael R.; Katzenellenbogen,John A.
  参考文献:Journal Of Labelled Compounds And Radiopharmaceuticals 日期:1981 卷标:18(3) 页码:407-18]
  
  80-05-7 = 84-16-2 + 4286-23-1
  反应条件:1.1 Reagents: Hydrogen Peroxide,Manganese Sulfate Catalysts: Manganese Peroxidase Solvents: Water; 1 H,Ph 4.5,Rt
  标题:Degradation Of Bisphenol A By The Lignin-Degrading Enzyme,Manganese Peroxidase,Produced By The White-Rot Basidiomycete,Pleurotus Ostreatus
  作者:Hirano,Taeko; Honda,Yoichi; Watanabe,Takashi; Kuwahara,Masaaki
  参考文献:Bioscience 日期:2000 卷标:64(9) 页码:1958-1962

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2908199090-其他酚的卤化衍生物
  2908999090-其他酚的硝化衍生物
• 💡 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

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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• ➥ REACH监管