1-溴-4-(丙烷-2-基硫烷基)苯 | 70398-89-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 1-溴-4-(丙烷-2-基硫烷基)苯
• 英文名称: (4-bromophenyl)(isopropyl)sulfane
• 英文别名: 4-bromophenyl isopropyl sulfide；1-bromo-4-isopropylsulfanyl-benzene；1-Bromo-4-(propan-2-ylsulfanyl)benzene；1-bromo-4-propan-2-ylsulfanylbenzene
• CAS: 70398-89-9
• 化学式: C₉H₁₁BrS
• 分子量: 231.156
• InChiKey: GXLZTSMJUOOUDW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319
• 储存条件：
  室温下应保持干燥密封保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-4-(isopropylsulfanyl)benzene
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: 1-Bromo-4-(isopropylsulfanyl)benzene
CAS number: 70398-89-9

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H11BrS
Molecular weight: 231.2

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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, hydrogen bromide, 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：

  1-溴-4-(丙烷-2-基硫烷基)苯 在 正丁基锂 、 硼酸三异丙酯 、 盐酸 、 氢氧化钾 作用下， 以 四氢呋喃 、 hexanes 为溶剂， 反应 0.5h， 以90%的产率得到4-异丙硫基苯硼酸
  参考文献：
  名称：

  [EN] SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP
  [FR] MODULATEURS SELECTIFS DES RECEPTEURS OESTROGENIQUES CONTENANT UN GROUPE PHENYLSULFONYLE

  摘要：

  本发明涉及式I的选择性雌激素受体调节剂或其药用酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤。

  公开号：

  WO2004009086A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 水 、 potassium bromide 、 copper(I) bromide 作用下， 生成 1-溴-4-(丙烷-2-基硫烷基)苯
  参考文献：
  名称：

  Holt; Reid, Journal of the American Chemical Society, 1924, vol. 46, p. 2336

  摘要：

  DOI：

文献信息

• Biphenylsulfonamide Endothelin Antagonists:  Structure−Activity Relationships of a Series of Mono- and Disubstituted Analogues and Pharmacology of the Orally Active Endothelin Antagonist 2‘-Amino-<i>N</i>- (3,4-dimethyl-5-isoxazolyl)-4‘-(2-methylpropyl)[1,1‘-biphenyl]-2-sulfonamide (BMS-187308)
  作者：Natesan Murugesan、Zhengxiang Gu、Philip D. Stein、Sharon Bisaha、Steve Spergel、Ravi Girotra、Ving G. Lee、John Lloyd、Raj N. Misra、Joan Schmidt、Arvind Mathur、Leslie Stratton、Yolanda F. Kelly、Eileen Bird、Tom Waldron、Eddie C.-K. Liu、Rongan Zhang、Helen Lee、Randy Serafino、Benoni Abboa-Offei、Parker Mathers、Mary Giancarli、Andrea Ann Seymour、Maria L. Webb、Suzanne Moreland、Joel C. Barrish、John T. Hunt

  DOI：10.1021/jm970872k

  日期：1998.12.1

  Substitution at the ortho position of N-(3,4-dimethyl-5-isoxazolyl) benzenesulfonamide led to the identification of the biphenylsulfonamides as a novel series of endothelin-A (ETA) selective antagonists. Appropriate substitutions on the pendant phenyl ring led to improved binding as well as functional activity. A hydrophobic group such as isobutyl or isopropoxyl was found to be optimal at the 4'-position

  N-（3,4-二甲基-5-异恶唑基）苯磺酰胺在邻位的取代导致将联苯磺酰胺鉴定为新型的内皮素-A（ETA）选择拮抗剂。苯环侧基上的适当取代导致改进的结合以及功能活性。发现疏水基团例如异丁基或异丙氧基在4'-位是最佳的。在2'-位引入氨基也导致改进的类似物。最佳的4'-异丁基取代基与2'-氨基官能团的结合提供了具有改善的ETA结合亲和力和功能活性的类似物（20，BMS-187308）。化合物20在抑制大鼠ET-1输注引起的升压作用方面也具有良好的口服活性。
• Regenerable Thiophenolic Radical-Trapping Antioxidants
  作者：Jiajie Yan、Jia-fei Poon、Vijay P. Singh、Paul Gates、Lars Engman

  DOI：10.1021/acs.orglett.5b03169

  日期：2015.12.18

  Diphenyl disulfides carrying alkyltelluro groups in the o-, m-, and p-positions were prepared using ortho-lithiation and lithium halogen exchange reactions. The novel antioxidants showed only minimal inhibitory effect on the azo-initiated peroxidation of linoleic acid in chlorobenzene until reduced to the corresponding thiophenols by tris(2-carboxyethyl)phosphine (TCEP). The best in situ generated

  携带alkyltelluro基团在二苯基二硫化物ø - ，米- ，和p使用邻位锂化和锂卤素交换反应制备位上。新型抗氧化剂对亚油酸在氯苯中的偶氮引发的过氧化反应仅表现出最小的抑制作用，直到被三（2-羧乙基）膦（TCEP）还原成相应的苯酚为止。在这些条件下，最佳原位生成的苯硫酚（来自7c）比α-生育酚更有效地淬灭过氧自由基，抑制时间几乎增加了3倍。
• [EN] CYCLOALKYL NITRILE PYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] CYCLOALKYLNITRILE PYRAZOLOPYRIDONES UTILISÉES COMME INHIBITEURS DE LA JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146490A1

  公开（公告）日：2014-09-25

  Compounds of formula I are provided, which are JAK inhibitors and are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  公式I的化合物被提供，这些化合物是JAK抑制剂，对于治疗JAK介导的疾病，如类风湿性关节炎、哮喘、慢性阻塞性肺病（COPD）和癌症等疾病是有用的。
• 一种4-异丙基磺酰基苯硼酸的制备方法
  申请人：蚌埠中实化学技术有限公司

  公开号：CN112694497A

  公开（公告）日：2021-04-23

  本发明公开了一种4‑异丙基磺酰基苯硼酸的制备方法，属于有机合成技术领域。以4‑溴苯硫酚与卤代异丙烷为原料，在碳酸钾作用下得到1‑溴‑4‑异丙基硫基苯；接着在催化剂存在下双氧水氧化得到1‑溴‑4‑异丙基磺酰基苯，最后与格氏试剂进行格氏交换/硼酸酯反应得到4‑异丙基磺酰基苯硼酸。该方法收率高，流程简便，原料廉价易得，绿色化学，催化剂可套用6次，具备工业化放大前景。
• Sulfonium ylide formation and subsequent C S bond cleavage of aromatic isopropyl sulfide catalyzed by hemin in aqueous solvent
  作者：Xiaojing Yan、Chang Li、Xiaofei Xu、Quan He、Xiaoyong Zhao、Yuanjiang Pan

  DOI：10.1016/j.tet.2019.04.035

  日期：2019.6

  Heme is an abundant and widely existed cofactor for a variety of metalloenzymes, whose broader use is generally impeded by its high instability and poor solubility. Here we report an environment-benign and efficient strategy for the sulfonium ylide formation and subsequent CS bond cleavage of aromatic isopropyl sulfides, which was catalyzed by hemin in assistance of Triton X-100. This aqueous catalytic

  血红素是多种金属酶的丰富且广泛存在的辅助因子，其高不稳定性和差的溶解性通常阻碍了其广泛应用。在这里，我们报告了叶立德形成和随后的芳香族异丙基硫醚的C S键裂解的环境友好且有效的策略，该策略由血红素在Triton X-100的协助下催化。该水性催化体系对多种硫化物和重氮酯表现出良好的官能团耐受性。在设计反应的基础上，初步提出了反应机理。此外，C S键的断裂随后将官能酯基引入芳族硫醚中，将来可能会被用于有机硫药物的后期官能化（LSF）。