1-溴-4-叔丁氧基苯 | 60876-70-2

• 物质功能分类: 有机原料 - 醚类化合物及其衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-溴-4-叔丁氧基苯
• 中文别名: 1-溴-4-特-丁氧基苯；4-溴苯丁醚
• 英文名称: 4-tert-butoxybromobenzene
• 英文别名: 1-bromo-4-(tert-butoxy)benzene；1-(tert-butoxy)-4-bromobenzene；p-bromophenyl tert-butyl ether；1-bromo-4-[(2-methylpropan-2-yl)oxy]benzene
• CAS: 60876-70-2
• 化学式: C₁₀H₁₃BrO
• mdl: MFCD00792676
• 分子量: 229.117
• InChiKey: QIWQHUCUWNGYDZ-UHFFFAOYSA-N

物化性质

• 熔点：
  32-33°C
• 沸点：
  63-65°C 0,4mm
• 密度：
  1.278±0.06 g/cm3(Predicted)
• 闪点：
  63-65°C/0.4mm
• 稳定性/保质期：

  避免接触氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36
• 海关编码：
  2909309090
• 危险品标志：
  Xi
• 危险类别码：
  R36/38
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H315,H319
• 储存条件：
  在密封的贮藏器中，并将其存放在阴凉、干燥的地方。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-4-tert-butoxybenzene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H410: Very toxic to aquatic life with long lasting effects
P273: Avoid release to the environment

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Section 3. Composition/information on ingredients.
Ingredient name: 1-Bromo-4-tert-butoxybenzene
CAS number: 60876-70-2

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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, refrigerated.

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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: C10H13BrO
Molecular weight: 229.1

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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.

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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-叔丁氧基苯 在 erbium(III) triflate 作用下， 以 甲醇 为溶剂， 反应 0.75h， 生成 4-溴苯酚
  参考文献：
  名称：

  生态可持续的三氟甲磺酸Er（III）催化叔丁基醚的形成和裂解

  摘要：

  提出了一种生态相容的方法，该方法允许形成或裂解醇和酚的叔丁基醚。该保护步骤在室温下在无溶剂条件下使用催化量的Er（OTf）3进行。催化剂易于从水相中回收并重复使用几次，而活性没有明显损失。所开发的脱保护步骤也是高度环保的，因为使用MW辐射可以非常快速地从甲醇中的醇和酚中去除叔丁基。 绿色化学-路易斯酸-保护基-叔丁基醚-微波加热

  DOI：

  10.1055/s-0030-1258332
• 作为产物：
  描述：

  叔丁基苯醚 在 kaolin 、 sodium chlorite 、 manganese(III) acetylacetonate 、 sodium bromide 作用下， 以 二氯甲烷 为溶剂， 反应 2.33h， 以92%的产率得到1-溴-4-叔丁氧基苯
  参考文献：
  名称：

  高岭土辅助芳香氯化和溴化

  摘要：

  潮湿的高岭土用 NaClO2 和 Mn(acac) 催化 C6H5OR（R=C1-C8 烷基，丁基，烯丙基，环己基，苄基）到 4-XC6H4OR（分别为 X=Cl 和 Br）的区域选择性和高产氯化和溴化在温和和中性条件下，分别在不存在和存在 NaBr 的情况下在 CH2Cl2 中生成 3。

  DOI：

  10.1039/a804043e

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Direct arylation of strong aliphatic C–H bonds
  作者：Ian B. Perry、Thomas F. Brewer、Patrick J. Sarver、Danielle M. Schultz、Daniel A. DiRocco、David W. C. MacMillan

  DOI：10.1038/s41586-018-0366-x

  日期：2018.8

  C(sp3)–heteroatom bonds from strong C–H bonds has been reported6,7. Additionally, valuable technologies have been developed for the formation of carbon–carbon bonds from the corresponding C(sp3)–H bonds via substrate-directed transition-metal C–H insertion8, undirected C–H insertion by captodative rhodium carbenoid complexes9, or hydrogen atom transfer from weak, hydridic C–H bonds by electrophilic

  尽管过渡金属催化的交叉偶联方法取得了广泛的成功，但 sp3 杂化碳原子的反应仍然存在相当大的局限性，大多数方法依赖于预官能化的烷基金属或溴化物偶联伙伴 1,2。尽管使用天然官能团（例如，羧酸、烯烃和醇）通过扩大潜在原料的范围提高了此类转化的整体效率3-5，但碳氢（C-H）键的直接官能化——有机分子中最丰富的部分——代表了一种更理想的分子构建方法。近年来，已经报道了从强 C-H 键形成 C(sp3)-杂原子键的一系列令人印象深刻的反应6,7。此外，已经开发出有价值的技术，用于通过底物导向的过渡金属 C-H 插入 8、通过捕获性铑卡宾配合物 9 的非定向 C-H 插入或氢原子转移从相应的 C(sp3)-H 键形成碳-碳键通过亲电开壳物质 10-14 从弱的氢化 C-H 键中提取。尽管取得了这些进展，但尚未实现用于将强中性 C(sp3)-H 键与芳基亲电试剂偶联的温和通用平台。在这里，我们描述了
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• 중합성 화합물, 중합성 조성물 및 액정 표시 소자
  申请人：JNC CORPORATION 제이엔씨 주식회사(520110081135)

  公开号：KR20160002826A

  公开（公告）日：2016-01-08

  높은 중합 반응성, 높은 전화율(轉化率) 및 액정 조성물에 대한 높은 용해도를 가지는 중합성 화합물, 이 화합물을 포함하는 중합성 조성물, 이 조성물로부터 조제한 액정 복합체, 이 복합체를 가지는 액정 표시 소자를 제공한다. 적어도 2개의 중합성기를 가지고, 적어도 1개의 중합성기가 아크릴로일옥시 또는 메타크릴로일옥시이며, 적어도 1개의 나머지 중합성기가, 하기 식(P-1), 식(P-2), 및 식(P-3)으로 표시되는 기의 군으로부터 선택된 중합성기인 중합성 화합물이다. 상기 식(P-1)∼식(P-3)에 있어서, 예를 들면, R∼R은 독립적으로, 수소, 불소, 메틸, 에틸, 또는 트리플루오로메틸이다.

  高度共聚反应性，高转化率和对液晶成分具有高溶解度的共聚物，包括该共聚物的共聚物组合物，从该组合物制备的液晶复合物，以及具有该复合物的液晶显示器件。具有至少2个共聚基团，其中至少1个共聚基团为丙烯酰氧基或甲基丙烯酰氧基，而至少1个其他共聚基团是从以下式(P-1)，式(P-2)和式(P-3)所表示的基团群中选择的共聚物共聚基团。在上述式(P-1)到式(P-3)中，例如，R到R独立地表示氢，氟，甲基，乙基或三氟甲基。
• Benzothiophene compounds, intermediates, compositions, and methods
  申请人：Eli Lilly and Company

  公开号：US05919800A1

  公开（公告）日：1999-07-06

  The present invention provides a method for inhibiting endometriosis comprising administering to a woman an effective amount of a compound of formula I ##STR1## wherein R.sup.1a is --H or --OR.sup.7a in which R.sup.7a is --H or a hydroxy protecting group; R.sup.2a is --H, halo, or --OR.sup.8a in which R.sup.8a is --H or a hydroxy protecting group; R.sup.3 is 1-piperidinyl, 1-pyrrolidino, methyl-1-pyrrolidinyl, dimethyl-1-pyrrolidino, 4-morpholino, dimethylamino, diethylamino, diisopropylamino, or 1-hexamethyleneimino; n is 2 or 3; and Z is --O-- or --S--; or a pharmaceutically acceptable salt thereof.

  本发明提供了一种抑制子宫内膜异位症的方法，包括向女性施用化合物I的有效量##STR1##其中R.sup.1a为--H或--OR.sup.7a，其中R.sup.7a为--H或羟基保护基；R.sup.2a为--H，卤素或--OR.sup.8a，其中R.sup.8a为--H或羟基保护基；R.sup.3为1-哌啶基，1-吡咯啉基，甲基-1-吡咯啉基，二甲基-1-吡咯啉基，4-吗啉基，二甲胺基，二乙胺基，二异丙胺基，或1-己亚甲基亚胺基；n为2或3；Z为--O--或--S--；或其药学上可接受的盐。

表征谱图