1-硝基-2-(2,2,2-三氟乙氧基)-苯 | 87014-28-6

• 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: 1-硝基-2-(2,2,2-三氟乙氧基)-苯
• 英文名称: o-(2,2,2-trifluoroethoxy)nitrobenzene
• 英文别名: 1-nitro-2-(2,2,2-trifluoroethoxy)benzene；1-(2,2,2-trifluoroethoxy)-2-nitrobenzene；2-(2,2,2-trifluoroethoxy)nitrobenzene；2-β,β,β-trifluoroethoxynitrobenzene
• CAS: 87014-28-6
• 化学式: C₈H₆F₃NO₃
• mdl: MFCD00077607
• 分子量: 221.136
• InChiKey: DLJUDLUVULSXDS-UHFFFAOYSA-N

物化性质

• 沸点：
  251.2±40.0 °C(Predicted)
• 密度：
  1.398±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 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：
  55
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2909309090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Nitro-2-(2,2,2-trifluoroethoxy)benzene
Synonyms:

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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: 1-Nitro-2-(2,2,2-trifluoroethoxy)benzene
CAS number: 87014-28-6

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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: C8H6F3NO3
Molecular weight: 221.1

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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, nitrogen oxides, 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：

  1-硝基-2-(2,2,2-三氟乙氧基)-苯 在 Platinum oxide monohydrate silica gel 、 ethyl acetate n-hexane 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以to give 2-(2,2,2-trifluoroethoxy)aniline (10.4 g, 54.5 mol), m.p. 49°-50° C.的产率得到2-（2,2,2-三氟乙氧基）苯胺
  参考文献：
  名称：

  Pyrimidinedione, pyrimidinetrione, triazinedione and

  摘要：

  公式I的化合物：##STR1## 其中R.sup.5是从公式（a），（b），（c）和（d）中选择的基团：##STR2##以及其药学上可接受的盐和N-氧化物，是治疗直接或间接涉及下泌尿道阻塞的疾病，例如良性前列腺增生的α1-肾上腺素受体拮抗剂。

  公开号：

  US05859014A1
• 作为产物：
  描述：

  2,2,2-三氟乙醇 、 1,2-二硝基苯 在 四丁基氟化铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以76%的产率得到1-硝基-2-(2,2,2-三氟乙氧基)-苯
  参考文献：
  名称：

  通过NO 2基团置换的芳烃多氟烷氧基化中的快速自由基链机理。力学与理论研究

  摘要：

  在温和的条件下，在过量的四丁基氟化铵作为碱的存在下，通过适度过量的二硝基苯在DMF中的浓溶液与多氟醇和多氟硫醇的充分彻底反应，可以在芳环中引入多氟烷氧基和多氟烷硫基取代基。机理研究表明，在这些条件下，快速自由基链机制起作用。该机理是由迈森海默配合物的氧化引起的，并通过以多氟烷氧基或多氟烷硫基为主要中间体的自由基芳族取代来进行。在低浓度下，可以用超氧阴离子夹带。讨论了这种效果的原理。通过在B3LYP / 6-31 + G（d，p）级别上进行理论研究，可以找到有关所提出机制的特定问题的答案。具体而言，自由基机理与相应的极性机理（经典S以此方式研究了N Ar反应），结论是在我们的反应条件下（极性非质子溶剂）自由基机理的关键步骤至少与极性反应的效率相同，因此证明了所观察到的动力学优势在发生有效引发的条件下进行链式反应。

  DOI：

  10.1021/jo048354m

文献信息

• Pyrrolo [3,2-c] quinoline derivatives containing haloalkoxy group and
  申请人：Korea Research Institute of Chemical Technology

  公开号：US06011044A1

  公开（公告）日：2000-01-04

  The present invention relates to a novel pyrrolo[3,2-c]quinoline derivatives containing haloalkoxy group, represented by Formula I, their pharmaceutically acceptable salts; process for preparation thereof; and pharmaceutical composition thereof for treating gastric ulcer. ##STR1## in which R.sub.1 is haloalkoxy group of C.sub.1 -C.sub.6 including trifluoromethoxy, difluoromethoxy and trifluoroethoxy group. R.sub.2 and R.sub.3, which are the same or different, are each hydrogen, halogen, hydroxy, benzyloxy, alkyl group of C.sub.1 -C.sub.6, alkoxy group of C.sub.1 -C.sub.6. A is --CH.sub.2 --CH.sub.2 -- or --CH.dbd.CH--, and R.sub.4 is hydrogen, halogen, amino, alkylamino group of C.sub.1 -C.sub.6, and NH(CH.sub.2).sub.n OH in which n is 1-6. Pyrrolo[3,2-c]quinoline derivatives having haloalkoxy group, and their pharmaceutically acceptable salts, which reversibly inhibit gastric acid secretion of mammal, are usefully utilized for gastric ulcer therapeutics.

  本发明涉及一种含有卤代烷氧基团的新型吡咯并[3,2-c]喹啉衍生物，其由式I表示，其药学上可接受的盐；其制备方法；以及用于治疗胃溃疡的药物组合物。其中，R.sub.1是包括三氟甲氧基、二氟甲氧基和三氟乙氧基等C.sub.1-C.sub.6的卤代烷氧基团。R.sub.2和R.sub.3，相同或不同，分别是氢、卤素、羟基、苄氧基、C.sub.1-C.sub.6的烷基、C.sub.1-C.sub.6的烷氧基。A是--CH.sub.2--CH.sub.2--或--CH.dbd.CH--，而R.sub.4是氢、卤素、氨基、C.sub.1-C.sub.6的烷基氨基团，以及NH(CH.sub.2).sub.n OH，其中n为1-6。具有卤代烷氧基团的吡咯并[3,2-c]喹啉衍生物及其药学上可接受的盐，可逆地抑制哺乳动物的胃酸分泌，可用于胃溃疡治疗。
• [EN] BIARYL-CONTAINING COMPOUNDS AS INVERSE AGONISTS OF ROR-GAMMA RECEPTORS<br/>[FR] COMPOSÉS CONTENANT BIARYLE COMME AGONISTES INVERSES DE RÉCEPTEURS ROR-GAMMA
  申请人：BIOGEN IDEC INC

  公开号：WO2014008214A1

  公开（公告）日：2014-01-09

  The present invention relates to biaryl-containing inverse agonists of ROR-gamma receptors. The invention also provides pharmaceutical compositions comprising these biaryl- containing inverse agonists, and methods of modulating ROR-gamma receptors using these inverse agonists. Also provided are methods of using biaryl-containing inverse agonists to treat ROR-gamma mediated diseases.

  本发明涉及含有联苯基的ROR-gamma受体的逆激动剂。该发明还提供了包含这些含有联苯基的逆激动剂的药物组合物，以及使用这些逆激动剂调节ROR-gamma受体的方法。同时提供了使用含有联苯基的逆激动剂治疗ROR-gamma介导疾病的方法。
• BrettPhos Ligand Supported Palladium-Catalyzed CO Bond Formation through an Electronic Pathway of Reductive Elimination: Fluoroalkoxylation of Activated Aryl Halides
  作者：T. M. Rangarajan、Rajendra Singh、Raju Brahma、Kavita Devi、Rishi Pal Singh、R. P. Singh、Ashok K. Prasad

  DOI：10.1002/chem.201404121

  日期：2014.10.27

  supported Pd‐catalyzed CO bond‐forming reaction of activated aryl halides with primary fluoroalkyl alcohols. We demonstrate that the Phosphine ligand (BrettPhos) possesses the property of altering the mechanistic pathway of reductive elimination from nucleophile to nucleophile. The Pd/BrettPhos catalyst system facilitates the reductive elimination of the oxygen nucleophile through an electronic pathway

  我们报告了前所未有BrettPhos配体支持的Pd催化的C ^ 与伯醇氟烷基活化的芳基卤化物的O键形成反应。我们证明了膦配体（BrettPhos）具有改变从亲核试剂到亲核试剂的还原消除机理的特性。Pd / BrettPhos催化剂体系有助于通过电子途径还原性消除氧亲核试剂。
• Substituted 1,3,4,9-tetrahydropyrano[3,4,-b]indole-1-acetic acids,
  申请人：American Home Products Corporation

  公开号：US04810699A1

  公开（公告）日：1989-03-07

  Indole derivatives characterized by having a 1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid nucleus bearing a substituent in position 1,5, 6, 7 and 8. The derivatives are useful anti-inflammatory and analgesic agents and methods for their preparation and use are also disclosed.

  吲哚衍生物的特征是具有1,3,4,9-四氢吡喃[3,4-b]吲哚-1-乙酸核，该核带有在位置1、5、6、7和8处的取代基。这些衍生物是有用的抗炎和镇痛剂，并且还公开了它们的制备和使用方法。
• Amide derivative, insecticide containing the same and method for application thereof as insecticide
  申请人：Yoshida Kei

  公开号：US20090099204A1

  公开（公告）日：2009-04-16

  The present invention is to provide a compound represented by the general formula (1) exhibiting a high insecticidal effect and an insecticide comprising the compound as an active ingredient. The compound represented by the general formula (1) and an insecticide comprising the compound as an active ingredient, wherein, in the formula, A 1 , A 2 , A 3 and A 4 each represent a carbon atom or the like; R 1 and R 2 are each a hydrogen atom, an alkyl group or the like; G 1 and G 2 are each an oxygen atom or the like; X represents a hydrogen atom, a halogen atom or the like; n is an integer of 0 to 4; Q 1 represents a substituted phenyl group, a substituted heterocyclic group or the like; Q 2 represents a phenyl group having a haloalkyl sulfur group or the like, a heterocyclic group or the like.

  本发明提供了一种由通式（1）表示的化合物，该化合物表现出高杀虫效果，并且包括该化合物作为活性成分的杀虫剂。通式（1）表示的化合物和包括该化合物作为活性成分的杀虫剂，其中，在该式中，A1，A2，A3和A4分别表示碳原子或类似物；R1和R2分别表示氢原子，烷基或类似物；G1和G2分别表示氧原子或类似物；X表示氢原子，卤原子或类似物；n为0至4的整数；Q1表示取代苯基，取代杂环基或类似物；Q2表示具有卤代烷基硫基或类似物的苯基，杂环基或类似物。