2-(异丙基硫代)苯胺 | 6397-33-7

• 物质功能分类: 有机原料 - 氨基化合物
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-(异丙基硫代)苯胺
• 中文别名: 2-(异丙基硫基)苯胺；2-(异丙基巯基)苯胺
• 英文名称: 2-(isopropylthio)aniline
• 英文别名: 2-(propan-2-ylsulfanyl)aniline；2-Isopropylmercapto-anilin；2-propan-2-ylsulfanylaniline
• CAS: 6397-33-7
• 化学式: C₉H₁₃NS
• mdl: MFCD08691961
• 分子量: 167.275
• InChiKey: BZPPEJDGWPFYAL-UHFFFAOYSA-N

物化性质

• 沸点：
  87 °C(Press: 1.0 Torr)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  51.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Isopropylthio)aniline
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(Isopropylthio)aniline
CAS number: 6397-33-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H13NS
Molecular weight: 167.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(异丙基硫代)苯胺 750.0 ℃ 、0.13 Pa 条件下， 反应 0.33h， 生成 2-氨基苯硫醇
  参考文献：
  名称：

  Cadogan, J. I. G.; Hickson, Clare L.; McNab, Hamish, Journal of the Chemical Society. Perkin transactions I, 1985, p. 1885 - 1890

  摘要：

  DOI：
• 作为产物：
  描述：

  1-氟-2-硝基苯 在 potassium carbonate 、 甲烷 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 30.0~90.0 ℃ 、162.13 kPa 条件下， 反应 24.0h， 生成 2-(异丙基硫代)苯胺
  参考文献：
  名称：

  一种治疗非小细胞肺癌药物色瑞替尼(Ceritinib)的新中间体及其制备方法

  摘要：

  本发明涉及药物化学领域，涉及一种5-氯-N2-(2-异丙氧基-5-甲基-4-(哌啶-4-基)苯基)-N4-(2-(异丙基磺酰基)苯基)嘧啶-2，4-二胺(Ceritinib)一种新中间体的制备方法。该方法是以邻氟硝基苯为起始原料，经过取代、还原、缩合得到一种新中间体2-X-5-氯-N-(2-(异丙基硫醚)苯基)嘧啶-4-胺(X＝卤素、对甲基苯磺酰氧基、甲基磺酰氧基或三氟甲基磺酰氧基)。该新中间体可以经过氧化得到其磺酰基衍生物，再与2-异丙氧基-5-甲基-4-(哌啶-4-基)苯胺缩合最后得到5-氯-N2-(2-异丙氧基-5-甲基-4-(哌啶-4-基)苯基)-N4-(2-(异丙基磺酰基)苯基)嘧啶-2，4-二胺(Ceritinib)。该合成方法原料易得、收率较高、反应温和、操作简便、生产成本较低，非常适合于工业化生产。

  公开号：

  CN105622520A

文献信息

• 유기크롬 화합물, 올레핀 올리고머화 반응 또는 폴리에틸렌 중합 반응용 촉매 시스템, 및 이를 이용한 올레핀 올리고머 제조 또는 폴리에틸렌의 제조 방법
  申请人：LG CHEM, LTD. 주식회사 엘지화학(120010134563) Corp. No ▼ 110111-2207995BRN ▼107-81-98139

  公开号：KR20170071355A

  公开（公告）日：2017-06-23

  본 발명은 유기 크롬 화합물, 올레핀 올리고머화 반응 또는 폴리에틸렌 중합 반응용 촉매 시스템 및 이를 이용한 올레핀 올리고머 또는 폴리에틸렌의 제조 방법에 관한 것이다. 본 발명에 따른 촉매 시스템은 우수한 촉매 활성을 가지면서도 1-헥센, 1-옥텐, 및 폴리올레핀을 각각 제조할 수 있으며, 특히 단일 반응에 의하더라도 고형 폴리올레핀을 높은 선택도로 제조하는 것을 가능케 한다.

  本发明涉及有机铬化合物、烯烃氧化聚合反应或聚乙烯聚合反应用催化剂系统及利用该催化剂系统制备烯烃氧化聚合物或聚乙烯的方法。根据本发明的催化剂系统，可以在具有优异催化活性的情况下分别制备1-己烯、1-辛烯和聚烯烃，特别是即使通过单一反应也可以高选择性地制备固体聚烯烃。
• 抗肿瘤新药的合成方法及其药用盐和固体制剂
  申请人：北京淦航医药科技有限公司

  公开号：CN108383799A

  公开（公告）日：2018-08-10

  本发明的公开了一种抗肿瘤药的合成方法，化学名称为5‑氯‑N2‑(3‑氨基乙酰基氨基苯基)‑N4‑(2‑异丙砜基苯基)嘧啶‑2,4‑二胺。同时，对其盐型、晶型进行研究，筛选出了适合进一步作为制剂开发的马来酸盐、酒石酸盐和琥珀酸盐及其对应的晶型。本发明还提供了一种以上述抗肿瘤药为活性成分的固体制剂，其中添加有一种或多种酸性剂。本发明固体制剂的溶出性能以及稳定性优良，具有临床应用前景。
• Design and synthesis of thioether-imidazolium chlorides as efficient ligands for palladium-catalyzed Suzuki–Miyaura coupling of aryl bromides with arylboronic acids
  作者：Masami Kuriyama、Rumiko Shimazawa、Ryuichi Shirai

  DOI：10.1016/j.tet.2007.06.097

  日期：2007.9

  composed of 0.25–0.025 mol % of [Pd(allyl)Cl]2 and 0.5–0.05 mol % of the thioether-imidazolium chloride 3c was proven to be efficient in the Suzuki–Miyaura cross-coupling reactions of aryl bromides with arylboronic acids.

  已证明由0.25–0.025 mol％的[Pd（烯丙基）Cl] 2和0.5–0.05 mol％的硫醚-咪唑氯化物3c组成的催化剂在芳烃溴化物与芳基硼酸的Suzuki-Miyaura交叉偶联反应中是有效的酸。
• Synthesis, characterization and olefin polymerization behaviors of phenylene-bridged bis-β-carbonylenamine binuclear titanium complexes
  作者：Derong Luo、Yi Zeng、Xiong Chen、Ping Xia、Guangyong Xie、Qingliang You、Li Zhang、Tingcheng Li、Xiangdan Li、Aiqing Zhang

  DOI：10.1039/c8ra00071a

  日期：——

  two active catalytic centers may be present, consistent with the asymmetrical crystal structure of the binuclear titanium complex. Furthermore, these complexes possessed better thermal stability than their mononuclear analogues. Compared with the complexes bearing alkylthio sidearms, the complex Ti2L5 bearing a phenylthio sidearm exhibited higher catalytic activity towards ethylene polymerization and

  与单核配合物相比，双核和多核配合物由于其独特的烯烃聚合催化性能而备受关注。在这项工作中，合成并表征了一系列苯基桥联双-β-羰基胺[O - NS R ]（R =烷基或苯基）三齿配体及其双核钛配合物（Ti 2 L 1 -Ti 2 L 5 ）通过1 H NMR、13 C NMR、FTIR 和元素分析。配体L 2 (R = n Pr)及其对应的Ti配合物Ti 2 L的分子结构2通过单晶X射线衍射进一步研究，表明每个钛与六个原子配位形成扭曲的八面体构型，同时配体从β-羰基胺转化为β-亚氨基烯醇形式。在MMAO的活化下，这些配合物以极高的活性（超过10 6 g mol (Ti) -1 h -1 atm -1）催化乙烯聚合和乙烯/α-烯烃共聚，生产高分子量聚乙烯。同时，与单核对应物TiL 6相比，多分散性更广观察到，表明可能存在两个活性催化中心，这与双核钛络合物的不对称晶体结构一致。此外，这些配合物比它
• Alkyl sulfones
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04818277A1

  公开（公告）日：1989-04-04

  This invention relates to alkyl sulfones which are useful as herbicides and plant growth regulants.

  这项发明涉及对烷基砜的使用，可用作除草剂和植物生长调节剂。