2-甲基-2-丙基4-溴-2-甲基苯甲酸酯 | 445003-37-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基-2-丙基4-溴-2-甲基苯甲酸酯
• 中文别名: 叔-丁基4-溴-2-甲基苯酸盐
• 英文名称: tert-butyl 4-bromo-2-methylbenzoate
• 英文别名: 4-bromo-2-methyl-benzoic acid tert-butyl ester
• CAS: 445003-37-2
• 化学式: C₁₂H₁₅BrO₂
• 分子量: 271.154
• InChiKey: KKSOKTQAWHCIMG-UHFFFAOYSA-N

物化性质

• 沸点：
  309.7±22.0 °C(Predicted)
• 密度：
  1.295±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存于室温环境中，密封保存，并确保干燥。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: tert-Butyl 4-bromo-2-methylbenzoate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: tert-Butyl 4-bromo-2-methylbenzoate
CAS number: 445003-37-2

---

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: C12H15BrO2
Molecular weight: 271.1

---

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-2-丙基4-溴-2-甲基苯甲酸酯 在 N-甲基吗啉 、 Oxone 、 正丁基锂 、 potassium carbonate 、 三乙胺 、 potassium hydroxide 、 hydroxylamine-O-sulfonic acid 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 167.67h， 生成 3-(4-bromo-3-methyl-phenyl)-5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isothiazole
  参考文献：
  名称：

  [EN] ISOTHIAZOLINE DERIVATIVES AS INSECTICIDAL COMPOUNDS
  [FR] DÉRIVÉS D'ISOTHIAZOLINE EN TANT QUE COMPOSÉS INSECTICIDES

  摘要：

  本发明提供了公式（I）中的化合物，其中P为P0、杂环烷基或被1至5个Z式（II）取代的杂环烷基；Y1、Y2、Y3和Y4分别独立地为C-H、C-R5或氮；G1为氧或硫；X4为C1-C8卤代烷基；R4为芳基或被1至5个R9取代的芳基，或杂芳基或被1至5个R9取代的杂芳基；而R1、R2、R4、R5、R9和Z如权利要求书中所定义。本发明还提供了包含公式（I）中化合物的组合物，有用于制备公式（I）中化合物的中间体，以及利用公式（I）中化合物控制昆虫、蜱、线虫或软体动物的方法。

  公开号：

  WO2013037626A1
• 作为产物：
  描述：

  4-溴-2-甲基苯甲酸 在 草酰氯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 2-甲基-2-丙基4-溴-2-甲基苯甲酸酯
  参考文献：
  名称：

  化学工程多孔分子涂层作为活性氧物质发生器和储层，用于长效自清洁纺织品

  摘要：

  制备了一系列可溶液加工的结晶多孔材料，并将其用作纺织品涂层，在吸收日光后自发地将空气中吸收的氧气转化为活性氧 (ROS)，并在黑暗条件下长期储存 ROS。这项工作为进一步开发自清洁纺织品涂层铺平了道路，用于在日光和无光条件下快速灭活高传染性病原菌。

  DOI：

  10.1002/anie.202115956

文献信息

• [EN] DIHYDROFURAN DERIVATIVES AS INSECTICIDAL COMPOUNDS<br/>[FR] DÉRIVÉS DE DIHYDROFURANE EN TANT QUE COMPOSÉS INSECTICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2013026726A1

  公开（公告）日：2013-02-28

  The present invention provides compounds of formula I wherein Q is Q1 or Q2; A1, A2, A3 and A4 are independently of each other C-H, C-R7, or nitrogen; R1 is C1-C8haloalkyl; R2 is aryl or aryl substituted by one to five R11, or heteroaryl or heteroaryl substituted by one to five R11; and R3, R4, R5, R6 and R7 are as defined in the claims. The invention also provides methods of controlling insects, acarines, nematodes or molluscs which methods comprise applying to a pest, to a locus of a pest, or to a plant susceptible to attack by a pest an insecticidally, acaricidally, nematicidally or molluscicidally effective amount of a compound of formula (I).

  本发明提供了式I的化合物，其中Q是Q1或Q2；A1、A2、A3和A4分别独立地为C-H、C-R7或氮；R1为C1-C8卤代烷基；R2为芳基或被1至5个R11取代的芳基，或者为杂环芳基或被1至5个R11取代的杂环芳基；以及R3、R4、R5、R6和R7如权利要求中所定义的。该发明还提供了控制昆虫、螨虫、线虫或软体动物的方法，该方法包括向害虫、害虫的生境或易受害虫侵害的植物施加式(I)的化合物的杀虫、杀螨、杀线虫或杀软体动物的有效量。
• [EN] HORMONE RECEPTOR MODULATORS FOR TREATING METABOLIC CONDITIONS AND DISORDERS<br/>[FR] MODULATEURS DU RÉCEPTEUR HORMONAL POUR LE TRAITEMENT D'ÉTATS ET DE TROUBLES MÉTABOLIQUES
  申请人：ARDELYX INC

  公开号：WO2018039386A1

  公开（公告）日：2018-03-01

  The invention relates to activators of FXR useful in the treatment of autoimmune disorders, liver disease, intestinal disease, kidney disease, cancer, and other diseases in which FXR plays a role, having the Formula (I): (I), wherein L1, A, X1, X2, R1, R2, and R3 are described herein.

  这项发明涉及FXR的激活剂，可用于治疗自身免疫性疾病、肝病、肠道疾病、肾脏疾病、癌症以及FXR在其中发挥作用的其他疾病，其化学式为(I)：(I)，其中L1、A、X1、X2、R1、R2和R3如本文所述。
• Modulators of methyl modifying enzymes, compositions and uses thereof
  申请人：Constellation Pharmaceuticals, Inc.

  公开号：US09206128B2

  公开（公告）日：2015-12-08

  Agents for modulating methyl modifying enzymes, compositions and uses thereof are provided herein.

  这里提供了调节甲基修饰酶的药剂、组合物及其用途。
• [EN] INSECTICIDAL COMPOUNDS<br/>[FR] COMPOSÉS INSECTICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2012163959A1

  公开（公告）日：2012-12-06

  The present invention provides compounds of formula (I): wherein A1, A2, A3 and A4 are independently of one another C-H, C-R5, or nitrogen; B1--B2--B3--B4 is -CH2-C=N-CH2-, -CH2-N-CH2-CH2-, -CH2-C=CH-0- or -CH=C-CH2-0-; G1 is oxygen or sulfur; L is a single bond or C1-C8alkylene; R1 is hydrogen, C1-C8alkyl, C1-C8alkylcarbonyl-, C1-C8alkoxy, C2-C8alkenyl, C2-C8alkynyl, C1-C8alkoxy- C1-C8alkyl, aryl or aryl substituted by one to three R6, or R1 is heterocyclyl or heterocyclyl substituted by one to three R6 or C1-C8alkoxycarbonyl-; R2 is hydrogen, C1-C8haloalkyl or C1-C8alkyl; R3 is C1-C8haloalkyl; R4 is aryl or aryl substituted by one to three R6, or R4 is heterocyclyl or heterocyclyl substituted by one to three R6; Y1 is CR7R8, C=O or C=S; Y2, Y3 and Y4 are independently CR7R8, C=0, C=S, N-R9, O, S, SO or SO2; wherein at least two adjacent ring atoms in the ring formed by Y1, Y2, Y3 and Y4 are heteroatoms; each R7 and R8 is independently hydrogen, halogen, C1-C8alkyl, or C1-C8haloalkyl; and R5, R6, R7, R8 and R9 are as defined in the claims. The invention also relates to processes and intermediates for preparing these compounds, to insecticidal, acaricidal, nematicidal and molluscicidal compositions comprising these compounds and to methods of using these compounds to control insect, acarine, nematode and mollusc pests.

  本发明提供了以下式（I）的化合物：其中A1、A2、A3和A4彼此独立地为C-H、C-R5或氮；B1--B2--B3--B4为-CH2-C=N- -、- -N- - -、- -C=CH-0-或-CH=C- -0-；G1为氧或硫；L为单键或C1-C8烷基；R1为氢、C1-C8烷基、C1-C8烷基羰基、C1-C8烷氧基、C2-C8烯基、C2-C8炔基、C1-C8烷氧基-C1-C8烷基、芳基或被1至3个R6取代的芳基，或R1为杂环烷基或被1至3个R6或C1-C8烷氧羰基取代的杂环烷基；R2为氢、C1-C8卤代烷基或C1-C8烷基；R3为C1-C8卤代烷基；R4为芳基或被1至3个R6取代的芳基，或R4为杂环烷基或被1至3个R6取代的杂环烷基；Y1为CR7R8、C=O或C=S；Y2、Y3和Y4独立地为CR7R8、C=0、C=S、N-R9、O、S、SO或SO2；其中由Y1、Y2、Y3和Y4形成的环中至少有两个相邻的环原子为杂原子；每个R7和R8独立地为氢、卤素、C1-C8烷基或C1-C8卤代烷基；而R5、R6、R7、R8和R9如权利要求中所定义。本发明还涉及制备这些化合物的过程和中间体，包括这些化合物的杀虫剂、杀螨剂、杀线虫剂和杀软体动物剂组合物，以及使用这些化合物控制昆虫、螨类、线虫和软体动物害虫的方法。
• [EN] GLUCAGON ANTAGONISTS<br/>[FR] ANTAGONISTES DU GLUCAGON
  申请人：LIGAND PHARM INC

  公开号：WO2015191900A1

  公开（公告）日：2015-12-17

  Provided herein are compounds, including enantiomerically pure forms thereof, and pharmaceutically acceptable salts or co-crystals and prodrugs thereof which have glucagon receptor antagonist or inverse agonist activity. Further, provided herein are pharmaceutical compositions comprising the same as well as methods of treating, preventing, delaying the time to onset or reducing the risk for the development or progression of a disease or condition for which one or more glucagon receptor antagonist is indicated, including Type I and II diabetes, insulin resistance and hyperglycemia. Moreover, provided herein are methods of making or manufacturing compounds disclosed herein, including enantiomerically pure forms thereof, and pharmaceutically acceptable salts or co-crystals and prodrugs thereof.

  本文提供了化合物，包括其对映体纯形式，以及具有胰高血糖素受体拮抗剂或逆向激动剂活性的药用盐或共晶体及前药。此外，本文提供了包括这些化合物的药物组合物，以及治疗、预防、延缓发病时间或减少一种或多种胰高血糖素受体拮抗剂适用的疾病或症状的发展或进展风险的方法，包括I型和II型糖尿病、胰岛素抵抗和高血糖。此外，本文提供了制备或生产本文披露的化合物的方法，包括其对映体纯形式，以及药用盐或共晶体及前药。