5-溴-2-三氟甲氧基甲苯 | 887268-26-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 5-溴-2-三氟甲氧基甲苯
• 中文别名: 5-溴-2-(三氟甲氧基)甲苯
• 英文名称: 4-bromo-2-methyl-1-(trifluoromethoxy)benzene
• 英文别名: 5-bromo-2-(trifluoromethoxy)toluene；4-bromo-2-methyl(trifluoromethoxy)benzene
• CAS: 887268-26-0
• 化学式: C₈H₆BrF₃O
• 分子量: 255.034
• InChiKey: PRSOCFCWLQJWBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  13
• 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：
  4

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-Bromo-2-trifluoromethoxytoluene
Product Name:
Synonyms: 4-Bromo-2-methyl-1-(trifluoromethoxy)benzene

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P362: Take off contaminated clothing and wash before reuse
P321: Specific treatment (see on this label)
P332+P313: If skin irritation occurs: Get medical advice/attention
P337+P313: If eye irritation persists get medical advice/attention

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Section 3. Composition/information on ingredients.
5-Bromo-2-trifluoromethoxytoluene
Ingredient name:
CAS number: 887268-26-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H6BrF3O
Molecular weight: 255.0

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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 fluoride, 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：

  5-溴-2-三氟甲氧基甲苯 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 2.0h， 以88%的产率得到4-bromo-2-bromomethyl-1-trifluoromethoxybenzene
  参考文献：
  名称：

  [EN] ISOMERIC PURINONES AND 1H-IMIDAZOPYRIDINONES AS PKC-THETA INHIBITORS
  [FR] PURINONES ET 1H-IMIDAZOPYRIDINONES ISOMÈRES COMME INHIBITEURS DE PKC-THÊTA

  摘要：

  公开号：

  WO2009062059A3

文献信息

• [EN] PYRAZOLOPYRIDINE DERIVATIVES AS TTX-S BLOCKERS<br/>[FR] DÉRIVÉS DE PYRAZOLOPYRIDINE EN TANT QUE BLOQUANTS DE TTX-S
  申请人：RAQUALIA PHARMA INC

  公开号：WO2014068988A1

  公开（公告）日：2014-05-08

  The present invention relates to pyrazolopyridine derivatives which have blocking activities of voltage gated sodium channels as the TTX-S channels, and which are useful in the treatment or prevention of disorders and diseases in which voltage gated sodium channels are involved. The invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which voltage gated sodium channels are involved.

  本发明涉及吡唑并吡啶衍生物，这些衍生物具有阻断TTX-S型电压门控钠通道的活性，并且在治疗或预防涉及电压门控钠通道的疾病和障碍中是有用的。该发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在预防或治疗涉及电压门控钠通道的疾病中的用途。
• [EN] PYRAZOLE COMPOUNDS AND THEIR USE AS T-TYPE CALCIUM CHANNEL BLOCKERS<br/>[FR] COMPOSÉS DE PYRAZOLE ET LEUR UTILISATION EN TANT QUE BLOQUEURS DES CANAUX CALCIQUES DE TYPE T
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015186056A1

  公开（公告）日：2015-12-10

  The invention relates to compounds of formula (I) Formula (I) wherein X, Y, R1, R2, (R4)n, and (R5)m are as defined in the description, and to pharmaceutically acceptable salts of such compounds. These compounds are useful as calcium T-channel blockers.

  这项发明涉及式(I)的化合物。式(I)中X、Y、R1、R2、(R4)n和(R5)m的定义如描述中所述，并且涉及这些化合物的药用盐。这些化合物可用作钙T通道阻滞剂。
• [EN] MONOACYLGLYCEROL LIPASE MODULATORS<br/>[FR] MODULATEURS DE LA MONOACYLGLYCÉROL LIPASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2021160602A1

  公开（公告）日：2021-08-19

  3.1.0 and 4.1.0 Azabicycle compounds of Formula (I), pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, bipolar disorder), cancers and eye conditions. Wherein X, Y, R1, R2a, and R2b are defined herein.

  3.1.0和4.1.0 Azabicycle化合物的化学式（I），含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、疾病和症状的方法，例如与疼痛、精神障碍、神经系统疾病（包括但不限于重度抑郁症、治疗抵抗性抑郁症、焦虑性抑郁症、躁郁症）、癌症和眼部疾病相关的方法。其中X、Y、R1、R2a和R2b在此处定义。
• DIHYDROOXAZOL-2-AMINE DERIVATIVES
  申请人：Nettekoven Matthias

  公开号：US20120108609A1

  公开（公告）日：2012-05-03

  The invention relates to compounds of formula wherein R 1 , R 2 , R 3 , R 4 , X, Ar, and are defined herein or to a pharmaceutically suitable acid addition salt thereof. Compounds of formula I have a good affinity to the trace amine associated receptors (TAARs), especially for TAAR1. The compounds can be used for the treatment of depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder (ADHD), stress-related disorders, psychotic disorders such as schizophrenia, neurological diseases such as Parkinson's disease, neurodegenerative disorders such as Alzheimer's disease, epilepsy, migraine, hypertension, substance abuse and metabolic disorders such as eating disorders, diabetes, diabetic complications, obesity, dyslipidemia, disorders of energy consumption and assimilation, disorders and malfunction of body temperature homeostasis, disorders of sleep and circadian rhythm and cardiovascular disorders.

  本发明涉及以下结构的化合物，其中R1、R2、R3、R4、X、Ar和在此处定义，或其药用合适的酸盐。公式I的化合物对痕量胺相关受体（TAARs）具有良好的亲和力，特别是对于TAAR1。这些化合物可用于治疗抑郁症、焦虑障碍、双相情感障碍、注意力缺陷多动障碍（ADHD）、与压力相关的障碍、精神分裂症等精神障碍、帕金森病等神经系统疾病、阿尔茨海默病等神经退行性疾病、癫痫、偏头痛、高血压、物质滥用以及代谢性障碍如进食障碍、糖尿病、糖尿病并发症、肥胖症、血脂异常、能量消耗和吸收障碍、体温稳态障碍、睡眠和昼夜节律障碍以及心血管疾病。
• [EN] DIHYDROOXAZOL-2-AMINE DERIVATIVES<br/>[FR] DÉRIVÉS DE DIHYDROOXAZOL-2-AMINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012059371A1

  公开（公告）日：2012-05-10

  The invention relates to compounds of formula (I) wherein R1 is hydrogen or lower alkyl; R2 is hydrogen or is heteroaryl, optionally substituted by one or more halogen, lower alkyl, lower alkyl substituted by halogen, lower alkoxy, lower alkoxy substituted by halogen, cyano, S-lower alkyl, S(O)-lower alkyl, S(O)2-lower alkyl, C(O)-lower alkyl or C3-6-cycloalkyl; R3 is hydrogen, halogen, lower alkyl, lower alkyl substituted by halogen, lower alkoxy, lower alkoxy substituted by halogen, cyano, S-lower alkyl, S(O)-lower alkyl, S(O)2-lower alkyl, C(O)-lower alkyl or C3-6-cycloalkyl; R4 is hydrogen or lower alkyl; (A) is phenyl or pyridinyl, wherein the N-atom may be in different positions; X is a bond or CH(CF3)-; Ar is aryl or heteroaryl, optionally substituted by one or more R3; or to a pharmaceutically suitable acid addition salt thereof. It has now been found that the compounds of formula I have a good affinity to the trace amine associated receptors (TAARs), especially for TAAR1. The compounds may be used for the treatment of depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder (ADHD), stress-related disorders, psychotic disorders such as schizophrenia, neurological diseases such as Parkinson's disease, neurodegenerative disorders such as Alzheimer's disease, epilepsy, migraine, hypertension, substance abuse and metabolic disorders such as eating disorders, diabetes, diabetic complications, obesity, dyslipidemia, disorders of energy consumption and assimilation, disorders and malfunction of body temperature homeostasis, disorders of sleep and circadian rhythm and cardiovascular disorders.

  该发明涉及公式(I)的化合物，其中R1是氢或较低的烷基；R2是氢或是杂环芳基，可选择地被一个或多个卤素、较低的烷基、被卤素取代的较低烷基、较低的烷氧基、被卤素取代的较低烷氧基、氰基、S-较低烷基、S(O)-较低烷基、S(O)2-较低烷基、C(O)-较低烷基或C3-6-环烷基取代；R3是氢、卤素、较低烷基、被卤素取代的较低烷基、较低的烷氧基、被卤素取代的较低烷氧基、氰基、S-较低烷基、S(O)-较低烷基、S(O)2-较低烷基、C(O)-较低烷基或C3-6-环烷基；R4是氢或较低烷基；(A)是苯基或吡啶基，其中N原子可能在不同位置；X是键或CH(CF3)-；Ar是芳基或杂环芳基，可选择地被一个或多个R3取代；或其药学上适宜的酸盐。现在发现公式I的化合物对痕量胺相关受体（TAARs）有很好的亲和性，特别是对TAAR1。这些化合物可用于治疗抑郁症、焦虑症、躁郁症、注意力缺陷多动障碍（ADHD）、与压力有关的障碍、精神分裂症等精神障碍、帕金森病等神经系统疾病、阿尔茨海默病等神经退行性疾病、癫痫、偏头痛、高血压、物质滥用和代谢障碍，如进食障碍、糖尿病、糖尿病并发症、肥胖、血脂异常、能量消耗和吸收障碍、体温稳态障碍、睡眠和昼夜节律障碍以及心血管疾病。