(3-氟-4-(三氟甲氧基)苯基)甲醇 | 886498-99-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: (3-氟-4-(三氟甲氧基)苯基)甲醇
• 英文名称: (3-fluoro-4-(trifluoromethoxy)phenyl)methanol
• 英文别名: [3-fluoro-4-(trifluoromethoxy)phenyl]methanol
• CAS: 886498-99-3
• 化学式: C₈H₆F₄O₂
• 分子量: 210.128
• InChiKey: YWURSIMNFATYRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  6

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-(trifluoromethoxy)benzyl alcohol
Synonyms: [3-Fluoro-4-(trifluoromethoxy)phenyl]methanol

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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-Fluoro-4-(trifluoromethoxy)benzyl alcohol
CAS number: 886498-99-3

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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: C8H6F4O2
Molecular weight: 210.1

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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 fluoride.

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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-氟-4-(三氟甲氧基)苯基)甲醇 在 三溴化磷 作用下， 以 二氯甲烷 为溶剂， 生成 3-氟-4-(三氟甲氧基)苄基溴
  参考文献：
  名称：

  具有除草活性的新型含苯基吡啶部分的α-三氟苯甲醚衍生物的合成

  摘要：

  为了寻找具有高活性和广谱性的新型除草化合物，设计、合成了一系列含有苯基吡啶部分的α-三氟苯甲醚衍生物，并通过核磁共振（NMR）和高分辨率质谱（HRMS）进行了鉴定。温室除草活性测定表明，化合物7a在37.5 g ai/hm 2剂量下对苘麻、反枝苋、旱莲草、马唐、狗尾草表现出>80%的抑制活性，优于氟磺胺草醚。化合物7a在该温室环境中进一步对苋麻和反枝苋表现出优异的除草活性，中位有效剂量（ED 50 ）值分别为13.32和5.48 g ai/hm 2 ，两者均略优于氟磺胺草醚（ED 50 = 36.39, 10.09 g ai/hm 2 )。当用于抑制烟草原卟啉原氧化酶( Nt PPO)时，化合物7a和氟磺胺草醚各自的半最大抑制浓度(IC 50 )为9.4和110.5 nM。化合物7a的对接结果表明，3-氯-5-三氟甲基吡啶和三氟甲氧基的引入有利于这些化合物与Nt PPO之间形成稳定的相互作用。

  DOI：

  10.3390/ijms231911083
• 作为产物：
  描述：

  3-氟-4-(三氟甲氧基)苯甲醛 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 (3-氟-4-(三氟甲氧基)苯基)甲醇
  参考文献：
  名称：

  具有除草活性的新型含苯基吡啶部分的α-三氟苯甲醚衍生物的合成

  摘要：

  为了寻找具有高活性和广谱性的新型除草化合物，设计、合成了一系列含有苯基吡啶部分的α-三氟苯甲醚衍生物，并通过核磁共振（NMR）和高分辨率质谱（HRMS）进行了鉴定。温室除草活性测定表明，化合物7a在37.5 g ai/hm 2剂量下对苘麻、反枝苋、旱莲草、马唐、狗尾草表现出>80%的抑制活性，优于氟磺胺草醚。化合物7a在该温室环境中进一步对苋麻和反枝苋表现出优异的除草活性，中位有效剂量（ED 50 ）值分别为13.32和5.48 g ai/hm 2 ，两者均略优于氟磺胺草醚（ED 50 = 36.39, 10.09 g ai/hm 2 )。当用于抑制烟草原卟啉原氧化酶( Nt PPO)时，化合物7a和氟磺胺草醚各自的半最大抑制浓度(IC 50 )为9.4和110.5 nM。化合物7a的对接结果表明，3-氯-5-三氟甲基吡啶和三氟甲氧基的引入有利于这些化合物与Nt PPO之间形成稳定的相互作用。

  DOI：

  10.3390/ijms231911083

文献信息

• [EN] SULFONAMIDE COMPOUNDS HAVING TRPM8 ANTAGONISTIC ACTIVITY<br/>[FR] COMPOSÉS SULFONAMIDES AYANT UNE ACTIVITÉ D'ANTAGONISTE DE TRPM8
  申请人：MITSUBISHI TANABE PHARMA CORP

  公开号：WO2012124825A1

  公开（公告）日：2012-09-20

  Sulfonamide compounds having TRPM8 antagonistic activity are provided. A sulfonamide compound of formula (I) or a pharmaceutically acceptable salt thereof, or a prodrug thereof: (I) wherein Ring A is bicyclic aromatic heterocycle comprised of (a) pyridine is condensed with benzene; or (b) pyridine is condensed with monocyclic aromatic heterocycle, and Ring A binds to a sulfonylamino moiety on a carbon atom adjacent to a nitrogen atom of the pyridine ring constituting Ring A, Ring B is (a) monocyclic or bicyclic aromatic hydrocarbon; (b) monocyclic or bicyclic alicyclic hydrocarbon; (c) monocyclic or bicyclic aromatic heterocycle; or (d) monocyclic or bicyclic non-aromatic heterocycle, Ring C is (a) benzene; or (b) monocyclic aromatic heterocycle, and other symbols are the same as defined in the specification.

  提供具有TRPM8拮抗活性的磺胺类化合物。公式（I）的磺胺类化合物或其药学上可接受的盐，或其前药：（I）其中环A是由（a）吡啶与苯环融合；或（b）吡啶与单环芳香杂环融合而成的双环芳香杂环，环A与构成环A的吡啶环上的氮原子相邻的碳原子上的磺酰氨基团结合，环B是（a）单环或双环芳香烃；（b）单环或双环脂环烃；（c）单环或双环芳香杂环；或（d）单环或双环非芳香杂环，环C是（a）苯环；或（b）单环芳香杂环，其他符号与规范中定义的相同。
• New Piperazine Compound and Use Thereof as a HCV Polymerase Inhibitor
  申请人：Abe Hiroyuki

  公开号：US20080081818A1

  公开（公告）日：2008-04-03

  The present invention relates to a compound represented by the following formula [I] wherein each symbol is as defined in the specification, or a pharmaceutically acceptable salt thereof, or a solvate thereof and an anti-HCV agent and an HCV polymerase inhibitor containing this compound. The compound of the present invention shows an anti-HCV activity based on the HCV polymerase inhibitory activity, and useful as an agent for the prophylaxis or treatment of hepatitis C.

  本发明涉及一种由以下式[I]表示的化合物，其中每个符号如规范中定义，或其药学上可接受的盐，或其溶剂化合物，以及含有该化合物的抗HCV剂和HCV聚合酶抑制剂。本发明的化合物基于HCV聚合酶抑制活性显示出抗HCV活性，并且可用作预防或治疗丙型肝炎的药剂。
• NEW DIAZASPIROCYCLOALKANE AND AZASPIROCYCLOALKANE
  申请人：Hoffmann-La Roche Inc.

  公开号：US20150099734A1

  公开（公告）日：2015-04-09

  The invention provides novel compounds having the general formula (I) wherein R 1 , R 2 , Y and W are as described herein, compositions including the compounds and methods of using the compounds.

  这项发明提供了具有一般化学式（I）的新化合物，其中R1、R2、Y和W如本文所述，包括该化合物的组合物以及使用该化合物的方法。
• [EN] TRIAZOLE COMPOUNDS AS T-TYPE CALCIUM CHANNEL BLOCKERS<br/>[FR] COMPOSÉS TRIAZOLE UTILISÉS COMME BLOQUEURS DES CANAUX CALCIQUES DE TYPE T
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2016041892A1

  公开（公告）日：2016-03-24

  The invention relates to compounds of 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.

  该发明涉及以下化合物的公式（I），其中X、Y、R1、R2、（R4）n和（R5）m如描述中所定义，并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] CONDENSED [1,4]DIAZEPINE COMPOUNDS AS AUTOTAXIN (ATX) AND LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION INHIBITORS<br/>[FR] COMPOSÉS CONDENSÉS DE [1,4]DIAZÉPINE EN TANT QU'INHIBITEURS D'AUTOTAXINE (ATX) ET DE PRODUCTION D'ACIDE LYSOPHOSPHATIDIQUE (LPA)
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015144609A1

  公开（公告）日：2015-10-01

  The invention provides novel compounds having the general formula (I) wherein R1, R2, A1 and A2 are as described herein, compositions including the compounds. These compounds of formula (I) are useful for therapy or prophylaxis in a mammal, and in particular to autotaxin (ATX) inhibitors which are inhibitors of lysophosphatidic acid (LPA) production and thus modulators of LPA levels and associated signaling, for the treatment or prophylaxis of renal conditions, liver conditions, inflammatory conditions, conditions of the nervous system, conditions of the respiratory system, vascular and cardiovascular conditions, fibrotic diseases, cancer, ocular conditions, metabolic conditions, cholestatic and other forms of chronic pruritus and acute and chronic organ transplant rejection.

  该发明提供了具有一般式（I）的新化合物，其中R1、R2、A1和A2如本文所述，包括这些化合物的组合物。这些一般式（I）的化合物对于治疗或预防哺乳动物特别是对于自动税酯酶（ATX）抑制剂是有用的，这些抑制剂是溶磷脂酸（LPA）产生的抑制剂，从而调节LPA水平和相关信号，用于治疗或预防肾脏疾病、肝脏疾病、炎症性疾病、神经系统疾病、呼吸系统疾病、血管和心血管疾病、纤维化疾病、癌症、眼部疾病、代谢性疾病、胆汁淤积和其他形式的慢性瘙痒以及急性和慢性器官移植排斥。