2-甲基-5-溴苯甲醚 | 67868-73-9

• 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: 2-甲基-5-溴苯甲醚
• 中文别名: 5-溴-2-甲基苯甲醚
• 英文名称: 4-bromo-2-methoxy-1-methylbenzene
• 英文别名: 5-bromo-2-methylanisole
• CAS: 67868-73-9
• 化学式: C₈H₉BrO
• 分子量: 201.063
• InChiKey: RAQYGVDRDNKTOM-UHFFFAOYSA-N

物化性质

• 熔点：
  144-145℃
• 沸点：
  220℃
• 密度：
  1.378
• 闪点：
  100℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Bromo-2-methoxy-1-methylbenzene
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Bromo-2-methoxy-1-methylbenzene
CAS number: 67868-73-9

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C8H9BrO
Molecular weight: 201.1

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-5-溴苯甲醚 在 正丁基锂 、 过氧化双月桂酰 作用下， 以 四氢呋喃 、 乙酸乙酯 、 丙酮 为溶剂， 反应 4.5h， 生成 1-(ethoxycarbonothioylthio)-4-(3-methoxy-4-methylphenyl)-3-methyl-4-oxobutyl acetate
  参考文献：
  名称：

  A Concise Total Synthesis of the Purported Structure of Flossonol

  摘要：

  We report the first total synthesis of flossonol in only five steps and of one of its isomers in seven steps using a radical addition/cyclization sequence as the key step. Comparison of our spectroscopic data with those of the literature indicates a misassignment in the structure of flossonol.

  DOI：

  10.1055/s-0032-1317848
• 作为产物：
  描述：

  3-甲氧基-4-甲基苯甲酸 、 3-甲氧基-4-甲基苯甲酰氯 在 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile 作用下， 以 氯化亚砜 、 三氯溴甲烷 、 乙酸乙酯 为溶剂， 以2.86 g (14.2 mmol, 47%)的产率得到2-甲基-5-溴苯甲醚
  参考文献：
  名称：

  Antithrombotic agents

  摘要：

  本申请涉及公式（I）的新化合物（及其药学上可接受的盐），如本文所定义，用于其制备的工艺和中间体，包括公式（I）的新化合物的药物配方，以及将公式（I）中定义的化合物用作凝血酶抑制剂。

  公开号：

  US06620837B1

文献信息

• Active Molybdenum-Based Anode for Dehydrogenative Coupling Reactions
  作者：Sebastian B. Beil、Timo Müller、Sydney B. Sillart、Peter Franzmann、Alexander Bomm、Michael Holtkamp、Uwe Karst、Wolfgang Schade、Siegfried R. Waldvogel

  DOI：10.1002/anie.201712718

  日期：2018.2.23

  and powerful active anode system that can be operated in 1,1,1,3,3,3‐hexafluoro‐2‐propanol (HFIP) has been discovered. In HFIP the molybdenum anode forms a compact, conductive, and electroactive layer of higher‐valent molybdenum species. This system can replace powerful but stoichiometrically required MoV reagents for the dehydrogenative coupling of aryls. This electrolytic reaction is more sustainable

  发现了一种可以在1,1,1,3,3,3-六氟-2-丙醇（HFIP）中运行的功能强大的新型阳极活性系统。在HFIP中，钼阳极形成一个高价钼物种的致密，导电和电活性层。该系统可替代功能强大但化学计量上要求的Mo V试剂，用于芳基的脱氢偶联。这种电解反应是更可持续的，并允许转化广泛范围的活化芳烃。
• Palladium-Catalyzed α-Arylation of Cyclic Vinylogous Esters for the Synthesis of γ-Arylcyclohexenones and Total Synthesis of Aromatic Podocarpane Diterpenoids
  作者：Wen-Yi Hou、Yen-Ku Wu

  DOI：10.1021/acs.orglett.7b00268

  日期：2017.3.3

  method for the formal γ-arylation of cyclohexenones allowing synthesis of a remote all-carbon quaternary center. The process involves the palladium-catalyzed α-arylation of a α-substituted cyclic vinylogous ester followed by the Stork–Danheiser transposition. The synthetic utility of this protocol is featured in the total syntheses of (±)-12-hydroxy-13-methylpodocarpa-8,11,13-trien-3-one, (±)-3β,12-di

  描述了一种用于环己烯酮的形式γ-芳基化的方法，其允许合成远程全碳四元中心。该过程涉及钯催化的α-取代的环状乙烯基酯的α-芳基化，然后进行斯托克-丹海塞尔（Stork-Danheiser）换位。该协议的合成实用程序的特征是（±）-12-羟基-13-甲基罗汉松的总合成为8,11,13-trien-3-one，（±）-3β，12-二羟基-13-甲基罗汉松-8，11，13-三烯和（±）-O-甲基二氢萘醌。
• Tyrosine Kinase Inhibitor And Uses Thereof
  申请人：Xuanzhu Pharma Co., Ltd.

  公开号：US20170112833A1

  公开（公告）日：2017-04-27

  Disclosed is a compound of Formula (I) or a pharmaceutically acceptable salt, ester, or solvate thereof, or their stereoisomers, which can be used as tyrosine kinase inhibitor. Also disclosed is a method for preparing the compound, a pharmaceutical composition and a kit comprising the compound, and uses of the compound. The compound can be used as tyrosine kinase inhibitor, or can be used to reduce or inhibit activity of EGFR or mutant thereof, such as EGFR mutant comprising T790M mutation, in a cell, or to treat and/or prevent a disease associated with overactivity of EGFR, such as cancer.

  公开了一种公式(I)的化合物或其药物可接受的盐、酯或溶剂，或它们的立体异构体，可用作酪氨酸激酶抑制剂。还公开了制备该化合物的方法、包含该化合物的药物组合物和套件，以及该化合物的用途。该化合物可用作酪氨酸激酶抑制剂，或可用于减少或抑制细胞中EGFR或其突变体的活性，例如包含T790M突变的EGFR突变体，或用于治疗和/或预防与EGFR过度活动相关的疾病，如癌症。
• Facile synthesis of 1,2-dione-containing abietane analogues for the generation of human carboxylesterase inhibitors
  作者：Randall J. Binder、M. Jason Hatfield、Liying Chi、Philip M. Potter

  DOI：10.1016/j.ejmech.2018.02.052

  日期：2018.4

  the synthesis of such compounds is complex. Here we describe a novel method for the generation of 1,2-dione containing diterpenoids using a unified approach, by which boronic acids are joined to vinyl bromo-cyclohexene derivatives via Suzuki coupling, followed by electrocyclization and oxidation to the o-phenanthroquinones. This has allowed the construction of a panel of miltirone analogues containing

  最近，基于丹参酮已经鉴定出一系列选择性的人羧酸酯酶抑制剂，其具有1，2-二酮基团的生物活性分子作为萘醌核心的一部分。不幸的是，这类化合物的合成很复杂。在这里，我们描述了一种使用统一方法生成含1,2-二酮的二萜类化合物的新方法，该方法将硼酸通过Suzuki偶联与乙烯基溴-环己烯衍生物连接，然后进行电环化并氧化成邻位-菲醌。这允许构建一组含有一系列取代基（甲基，异丙基，氟，甲氧基）的米替隆类似物，这些取代基已用于与两种人羧酸酯酶同工型发展初步的SAR。因此，我们已经合成这些酶（K的高度有效的抑制剂我 <15纳米），其保持所述芯丹参酮支架。因此，我们开发了一种简便易行且可重现的方法，用于合成abetanene类似物，从而产生了一系列米替农衍生物，这些衍生物将是评估羧酸酯酶生物学的有用工具化合物。
• [EN] TRIAZOLONE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE TRIAZOLONE ET LEURS UTILISATIONS
  申请人：INCEPTION 2 INC

  公开号：WO2014099503A1

  公开（公告）日：2014-06-26

  The invention disclosed herein is directed to compounds of Formula I [Formula should be inserted here] and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention also comprises pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula I, or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, colon, pancreatic, chronic lymphocytic leukemia, melanoma and other cancers comprising administration of a therapeutically effective amount of a selective PPARa antagonist. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections.

  本发明涉及式I的化合物[应在此处插入公式]及其药学上可接受的盐，用于治疗前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症。该发明还包括含有式I化合物的治疗有效量或其药学上可接受的盐的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及治疗前列腺、乳腺、结肠、胰腺、慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法，包括给予选择性PPARa拮抗剂的治疗有效量。该发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。