3-溴-5-氯苯甲醚 | 174913-12-3

• 物质功能分类: 有机原料 - 醚类化合物及其衍生物 - 醚、醚醇、醚酚的卤化、磺化、硝化或亚硝化衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-溴-5-氯苯甲醚
• 中文别名: 1-溴-3-氯-5-甲氧基苯
• 英文名称: 1-bromo-3-chloro-5-methoxybenzene
• CAS: 174913-12-3
• 化学式: C₇H₆BrClO
• 分子量: 221.481
• InChiKey: VOGGSKPTKSAXHR-UHFFFAOYSA-N

物化性质

• 沸点：
  236.5±20.0 °C(Predicted)
• 密度：
  1.564±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温环境下。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-5-chloroanisole
Synonyms: 1-Bromo-3-chloro-5-methoxybenzene

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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: 3-Bromo-5-chloroanisole
CAS number: 174913-12-3

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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: C7H6BrClO
Molecular weight: 221.5

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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 chloride, 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：

  3-溴-5-氯苯甲醚 在 硝酸 作用下， 生成 5-bromo-3-chloro-2,4-dinitro-anisole
  参考文献：
  名称：

  Adsorption and Kinetic Effects on Crack Growth in MnZn Ferrites

  摘要：

  借助单边缺口梁（SENB）试验，测定了锰锌铁氧体陶瓷的断裂韧性随加载速率和湿度的变化而变化。结果表明，随着湿度的增加和加载速率的降低，锰锌铁氧体陶瓷的断裂韧性显著降低。为了分析这些数据，建立了一个包含动力学效应和吸附效应的亚临界裂纹生长模型。通过双扭转实验独立测定了吸附控制的断裂韧性值，该值与使用该模型从 SENB 数据中测定的值相吻合。对材料的强度进行了测定，分析表明其强度行为与断裂韧性行为类似，正如模型所预测的那样。所做的分析可用于评估使用有限数量 SENB 试样的亚临界裂纹生长行为。

  DOI：

  10.1557/jmr.2000.0200
• 作为产物：
  描述：

  1-溴-3-氯-5-氟苯 在 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 3-溴-5-氯苯甲醚
  参考文献：
  名称：

  Pyrazole derivatives

  摘要：

  这项发明涉及式(I)1的吡唑衍生物或药学上可接受的盐、溶剂合物或衍生物，以及其制备方法、用于其制备的中间体、含有它们的组合物和这些衍生物的用途。本发明的化合物与酶逆转录酶结合，并且是其调节剂，特别是其抑制剂。因此，本发明的化合物在治疗各种疾病方面具有用途，包括那些涉及逆转录酶抑制的疾病。感兴趣的疾病包括由人类免疫缺陷病毒（HIV）和遗传相关逆转录病毒引起的疾病，如获得性免疫缺陷综合症（AIDS）。

  公开号：

  US20030100554A1

文献信息

• [EN] ROR-GAMMA INHIBITORS<br/>[FR] INHIBITEURS DE ROR-GAMMA
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2019063748A1

  公开（公告）日：2019-04-04

  The present invention relates to compounds of formula I and pharmaceutical compositions comprising compounds of formula I. Compounds of Formula I are useful in treatment of inflammatory, metabolic or autoimmune diseases which are mediated by RORy.

  本发明涉及公式I的化合物和包含公式I化合物的药物组合物。公式I的化合物在治疗由RORγ介导的炎症性、代谢性或自身免疫性疾病方面是有用的。
• Copper-Catalyzed Hydroxylation of (Hetero)aryl Halides under Mild Conditions
  作者：Shanghua Xia、Lu Gan、Kailiang Wang、Zheng Li、Dawei Ma

  DOI：10.1021/jacs.6b08114

  日期：2016.10.19

  powerful catalytic system for hydroxylation of (hetero)aryl halides. A wide range of (hetero)aryl chlorides bearing either electron-donating or -withdrawing groups proceeded well at 130 °C, delivering the corresponding phenols and hydroxylated heteroarenes in good to excellent yields. When more reactive (hetero)aryl bromides and iodides were employed, the hydroxylation reactions completed at relatively

  Cu(acac)2 和 N,N'-双(4-羟基-2,6-二甲基苯基)草酰胺 (BHMPO) 的组合为（杂）芳基卤化物的羟基化提供了强大的催化系统。各种带有给电子或吸电子基团的（杂）芳基氯化物在 130 °C 下均能很好地进行，以良好到极好的产率提供相应的酚类和羟基化杂芳烃。当使用反应性更强的（杂）芳基溴化物和碘化物时，羟基化反应在相对较低的温度（分别为 80 和 60 °C）下在低催化负载（0.5 mol% Cu）下完成。
• Light‐Promoted Nickel Catalysis: Etherification of Aryl Electrophiles with Alcohols Catalyzed by a Ni ^II ‐Aryl Complex
  作者：Liu Yang、Huan‐Huan Lu、Chu‐Hui Lai、Gang Li、Wei Zhang、Rui Cao、Fengyi Liu、Chao Wang、Jianliang Xiao、Dong Xue

  DOI：10.1002/anie.202003359

  日期：2020.7.27

  highly effective C−O coupling reaction of (hetero)aryl electrophiles with primary and secondary alcohols is reported. Catalyzed by a NiII‐aryl complex under long‐wave UV (390–395 nm) irradiation in the presence of a soluble amine base without any additional photosensitizer, the reaction enables the etherification of aryl bromides and aryl chlorides as well as sulfonates with a wide range of primary

  据报道，（杂）芳基亲电试剂与伯醇和仲醇的高效C-O偶联反应。在可溶性胺碱的存在下，在没有任何其他光敏剂的情况下，在长波紫外线（390–395 nm）辐射下，由Ni II-芳基络合物催化，该反应可以使芳基溴化物和芳基氯化物以及磺酸盐与多种伯和仲脂族醇，可提供合成上重要的醚。分子内CO偶联也是可能的。该反应似乎通过Ni I -Ni III催化循环进行。
• [EN] NOVEL TETRAHYDROPYRIDOPYRIMIDINES AND TETRAHYDROPYRIDOPYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVELLES TÉTRAHYDROPYRIDOPYRIMIDINES ET TÉTRAHYDROPYRIDOPYRIDINES POUR LE TRAITEMENT ET LA PRÉVENTION D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016107832A1

  公开（公告）日：2016-07-07

  The invention provides novel compounds having the general formula (I): wherein R1, R2, R3, Q, U,W, Z, X and Y are as described herein, compositions including the compounds and methods of using the compounds. These compounds are HbsAg inhibitors and are useful as medicaments for the treatment or prophylaxis of HBV infection.

  这项发明提供了具有一般式（I）的新化合物：其中R1、R2、R3、Q、U、W、Z、X和Y如本文所述，包括这些化合物的组合物以及使用这些化合物的方法。这些化合物是HbsAg抑制剂，可用作治疗或预防HBV感染的药物。
• [EN] MTH1 INHIBITORS FOR TREATMENT OF INFLAMMATORY AND AUTOIMMUNE CONDITIONS<br/>[FR] INHIBITEURS DE MTH1 DESTINÉS AU TRAITEMENT DES ÉTATS INFLAMMATOIRES ET AUTO-IMMUNS
  申请人：THOMAS HELLEDAYS STIFTELSE FÖR MEDICINSK FORSKNING

  公开号：WO2015187089A1

  公开（公告）日：2015-12-10

  A compound of formula (I), or a pharmaceutically acceptable salt thereof, for use in the treatment of autoimmune diseases and inflammatory conditions.

  化合物的化学式（I），或其药学上可接受的盐，用于治疗自身免疫性疾病和炎症性疾病。