3-氯-4-羟基三氟甲苯 | 35852-58-5

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 3-氯-4-羟基三氟甲苯
• 中文别名: 2-氯-4-三氟甲基苯酚
• 英文名称: 2-chloro-4-trifluoromethylphenol
• 英文别名: 2-chloro-α,α,α-trifluoro-p-cresol；2-Chloro-4-(trifluoromethyl)phenol
• CAS: 35852-58-5
• 化学式: C₇H₄ClF₃O
• 分子量: 196.556
• InChiKey: YNWKEXMSQQUMEL-UHFFFAOYSA-N

物化性质

• 沸点：
  66°C/13mmHg(lit.)
• 密度：
  1.474±0.06 g/cm3(Predicted)
• 闪点：
  68°C(lit.)
• 稳定性/保质期：

  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  密封、阴凉、干燥、通风保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-4-hydroxybenzotrifluoride
Synonyms: 2-Chloro-4-(trifluoromethyl)phenol

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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
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Chloro-4-hydroxybenzotrifluoride
CAS number: 35852-58-5

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H4ClF3O
Molecular weight: 196.6

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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 chloride, 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
UN Number: UN3261 Class: 8 Packing group: III
Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Chloro-4-hydroxybenzotrifluoride)

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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-氯-4-羟基三氟甲苯 在 水 、 potassium hydroxide 作用下， 反应 5.0h， 以71.5%的产率得到3-氯-4-羟基苯甲酸
  参考文献：
  名称：

  3-氯-4-羟基苯甲酸的合成

  摘要：

  本发明公开一种3‑氯‑4‑羟基苯甲酸的合成，包括下列步骤：1）往反应烧瓶里加入碱和水，进行搅拌并溶解，升温到80～90℃，在反应烧瓶内滴加3‑氯‑4‑羟基三氟甲基苯，滴加完毕后，在90～100℃继续反应2～3小时或往反应烧瓶里加入碱和水，进行搅拌并溶解，在室温下将3‑氯‑4‑羟基三氟甲基苯一次性加入到反应烧瓶内，然后升温到90～100℃进行反应2～5小时；2）反应结束，冷却至30～40℃，过滤，滤液中缓慢滴加硫酸或盐酸，调PH至1‑2，固体析出来，过滤，水洗，干燥，得到无色固体3‑氯‑4‑羟基苯甲酸。本申请原材料易得，反应直接在水中进行，不涉及有机溶剂，成本更低。

  公开号：

  CN110357773A
• 作为产物：
  描述：

  对三氟甲基苯甲醛 在 二异丁胺 、 磺酰氯 、 间氯过氧苯甲酸 作用下， 生成 3-氯-4-羟基三氟甲苯
  参考文献：
  名称：

  (2R)-2-Methylchromane-2-carboxylic acids: Discovery of selective PPARα agonists as hypolipidemic agents

  摘要：

  A SAR study was conducted on chromane-2-carboxylic acid toward selective PPAR alpha agonisim. As a result, highly potent, and selective PPAR alpha agonists were discovered. The optimized compound 43 exhibited robust lowering of total cholesterol levels in hamster and dog animal models. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.028

文献信息

• Cascade Palladium Catalysis: A Predictable and Selectable Regiocontrolled Synthesis of<i>N</i>-Arylbenzimidazoles
  作者：Nathan T. Jui、Stephen L. Buchwald

  DOI：10.1002/anie.201306007

  日期：2013.10.25

  choice: The palladium‐catalyzed cascade reaction of 2‐chloroaryl sulfonates with arylamine and amide nucleophiles provides direct access to N‐arylbenzimidazoles. This strategy selectively produces the heterocycles based on chemoselective oxidative addition. 2‐Chloroaryl triflates (Tf) produce one regioisomer and the corresponding 2‐chloroaryl mesylates (Ms) deliver the other in a selectable manner.

  通过选择：钯催化的 2-氯芳基磺酸盐与芳胺和酰胺亲核试剂的级联反应可直接获得N-芳基苯并咪唑。该策略基于化学选择性氧化加成选择性地产生杂环。2-氯芳基三氟甲磺酸酯 (Tf) 产生一种区域异构体，相应的 2-氯芳基甲磺酸酯 (Ms) 以可选择的方式传递另一种。
• Natural Product Neopeltolide as a Cytochrome <i>bc</i>₁ Complex Inhibitor: Mechanism of Action and Structural Modification
  作者：Xiao-Lei Zhu、Rui Zhang、Qiong-You Wu、Yong-Jun Song、Yu-Xia Wang、Jing-Fang Yang、Guang-Fu Yang

  DOI：10.1021/acs.jafc.8b06195

  日期：2019.3.13

  chemical structure of neopeltolide, leading to the synthesis of a series of new neopeltolide derivatives with much simpler chemical structures. The calculated binding energies (ΔGcal) of the newly synthesized analogues correlated very well (R2 = 0.90) with their experimental binding free energies (ΔGexp), which confirmed that the computational protocol was reliable. Compound 45, bearing a diphenyl ether

  从天然新科科动物的深水海绵标本中分离出海洋天然产物新科植物内酯。新pelolide已被证明是线粒体呼吸链中细胞色素bc 1复合物的新型抑制剂。然而，其详细的抑制机制仍是未知的。另外，由于新鸟苷内酯的化学结构非常复杂，因此很难合成。在当前的工作中，通过结合分子对接，分子动力学模拟和分子力学泊松-玻尔兹曼表面积计算，首次确定了新去内酯的结合模式，这表明新去内酯是bc 1的Q o抑制剂。复杂的。然后，根据抑制剂-蛋白质相互作用分析的指导，进行了结构修饰，目的在于简化新pelolide的化学结构，从而合成了一系列具有更简单化学结构的新neopeltolide衍生物。计算出的新合成类似物的结合能（ΔG cal）与它们的实验结合自由能（ΔG exp）具有很好的相关性（R 2 = 0.90 ），这证实了该计算方案是可靠的。具有二苯醚片段的化合物45已成功设计并合成为最有效的候选物（IC 50（＝ 12n
• [EN] TRICYCLIC PIPERIDINE COMPOUNDS<br/>[FR] COMPOSÉS PIPÉRIDINIQUES TRICYCLIQUES
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2016177690A1

  公开（公告）日：2016-11-10

  The present invention relates to compounds of the formula (I) wherein R1a, R1b, R2, R3, (R4)n and ring (A) are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), to methods for the preparation of such compounds of formula (I), and especially to their use as TPH modulators.

  本发明涉及式(I)的化合物，其中R1a、R1b、R2、R3、(R4)n和环(A)如描述中所述，其制备方法，其药学上可接受的盐，以及作为药物的用途，含有一个或多个式(I)化合物的药物组合物，制备这种式(I)化合物的方法，特别是作为TPH调节剂的用途。
• Discovery of flufenoxystrobin: Novel fluorine-containing strobilurin fungicide and acaricide
  作者：Lin Li、Miao Li、Huiwei Chi、Jichun Yang、Zhinian Li、Changling Liu

  DOI：10.1016/j.jfluchem.2016.03.013

  日期：2016.5

  exhibited excellent fungicidal activities against Erysiphe graminis protecting wheat at 1.56 mg L−1 concentration and compounds 2a showed a moderately high acaricidal activity at 10 mg L−1. Field trials showed the fungicidal activities of compounds 2a and 2c is almost equivalent to that of pyraclostrobin, higher than that of triadimefon and the acaricidal activity of compound 2a is almost equivalent to that

  为了发现具有高活性的新球果伞素类似物，利用中间衍生化方法（IDM）合成了一系列新的含氟球果伞素衍生物。通过1 H和19 F核磁共振（NMR），IR和元素分析鉴定了这些化合物。在温室生物测定初步表明，化合物2A（SYP-3759，flufenoxystrobin）和2c中显示出优异的针对杀菌活性菌白粉1.56毫克保护小麦大号-1浓度和化合物2a中以10毫克的L表现出适度高的杀螨活性-1。田间试验表明，化合物2a和2c的杀真菌活性几乎与吡菌酯的杀真菌活性相当，高于三唑酮，而化合物2a的杀螨活性几乎与吡虫啉的杀螨活性相等，但比氟嘧啶的杀真菌活性低。哺乳动物的初步毒理学结果表明化合物2a是一种低毒化合物。总之，化合物2a是有希望的进一步开发的候选化合物。化合物2a的哺乳动物毒理学和生态毒理学正在进行中。
• [EN] TRICYCLIC IMIDAZOLE COMPOUNDS AS INHIBITORS OF TRYPTOPHAN HYDROXYLASE<br/>[FR] COMPOSÉS IMIDAZOLE TRICYCLIQUES COMME INHIBITEURS DE LA TRYPTOPHANE HYDROLASE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015075025A1

  公开（公告）日：2015-05-28

  The present invention relates to compounds of the formula (I), wherein R1a, R1b, R2, R3, and X are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), to methods for the preparation of such compounds of formula (I), and especially to their use as TPH modulators.

  本发明涉及式(I)的化合物，其中R1a、R1b、R2、R3和X如描述中所述，其制备方法，其药用盐，以及作为药物的用途，含有一个或多个式(I)化合物的药物组合物，制备这种式(I)化合物的方法，特别是它们作为TPH调节剂的用途。