3-氯-4-氟三氟甲苯 | 78068-85-6

• 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-氟三氟甲苯
• 中文别名: 3-氯-α,α,α,4-四氟甲苯
• 英文名称: 3-chloro-4-fluoro benzotrifluoride
• 英文别名: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene；2-chloro-4-trifluoromethylfluorobenzene；3-chloro-4-fluoro-α,α,α-trifluorotoluene；3-Chloro-4-fluorobenzotrifluoride
• CAS: 78068-85-6
• 化学式: C₇H₃ClF₄
• mdl: MFCD00042207
• 分子量: 198.547
• InChiKey: BKHVEYHSOXVAOP-UHFFFAOYSA-N

物化性质

• 沸点：
  137℃
• 密度：
  1,49 g/cm3
• 闪点：
  42°(108°F)
• 溶解度：
  可溶于氯仿、甲醇
• 稳定性/保质期：

  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• TSCA：
  Yes
• 危险等级：
  3
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2903999090
• 包装等级：
  III
• 危险类别：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险品运输编号：
  1993
• 危险性描述：
  H225,H315,H319,H335
• 储存条件：
  存放在密封容器中，并放置在阴凉、干燥处。储存地点须远离氧化剂。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-4-fluorobenzotrifluoride
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H226: Flammable liquid and vapour
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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Chloro-4-fluorobenzotrifluoride
CAS number: 78068-85-6

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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.

---

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.

---

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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3ClF4
Molecular weight: 198.5

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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.

---

Section 11. Toxicological information
No data.

---

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.

---

Section 14. Transportation information
UN Number: UN1993 Class: 3 Packing group: III
Proper shipping name: FLAMMABLE LIQUIDS, N.O.S. (3-Chloro-4-fluorobenzotrifluoride)

---

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

制备方法与用途

用途

3-氯-4-氟三氟苯作为试剂用于合成β-取代的3-(4-芳基氧芳基)丙酸，并用作GPR40激动剂。此外，它还用作医药和农药中间体。

反应信息

• 作为反应物：
  描述：

  3-氯-4-氟三氟甲苯 在 四丁基氯化铵 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-methylthio-4-trifluoromethylbenzonitrile
  参考文献：
  名称：

  一种合成2-甲硫基-4-三氟甲基苯甲酸乙酯的方法

  摘要：

  本发明公开了一种合成2‑甲硫基‑4‑三氟甲基苯甲酸乙酯的方法，以4‑氟‑3‑氯三氟甲苯为原料，经过氰化、甲硫基化和水解酯化反应得到2‑甲硫基‑4‑三氟甲基苯甲酸乙酯(异噁唑草酮中间体)。本发明的合成方法，以4‑氟‑3‑氯三氟甲苯为原料，价格低廉，大大降低了原料成本，反应路线简单，副产少，收率高，且溶剂和催化剂均可回收套用，三废排放量少，反应条件温和，有利于推广至工业化生产。

  公开号：

  CN107540583A
• 作为产物：
  描述：

  3,4-二氯三氟甲苯 在 potassium fluoride 、 四苯基氯化膦 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 以90%的产率得到3-氯-4-氟三氟甲苯
  参考文献：
  名称：

  一种无金属催化剂制备氟胺氰菊酸的方法

  摘要：

  本发明公开了一种无金属催化剂制备氟胺氰菊酸的方法，包括以下步骤：3,4-二氯-三氟甲苯，氟化钾在有机溶剂中，在0-200℃下加入催化剂进行选择性氟化反应制备3-氯-4-氟-三氟甲苯；得到的3-氯-4-氟-三氟甲苯与D-缬氨酸在有机溶剂进行脱氟偶联反应，最终得到氟胺氰菊酸。本发明制备氟胺氰菊酸的方法，催化剂为季铵盐、季膦盐或冠醚等无金属催化剂，是一种先选择性氟化、再脱氟偶联制备氟胺氰菊酸的方法，其中第二步偶联产生的氟化钾套用回下一批第一步的氟化中以降低三废，使生产、储运等各环节更加安全、方便，且生产成本较低、总收率>85％及含量>95％，原料均无毒或低毒，有利于工业化。

  公开号：

  CN106554289A

文献信息

• 3-(2-chloro-4-(trifluoromethyl)phenoxy)-1-azetidine carboxamides having
  申请人：A. H. Robins Company, Incorporated

  公开号：US05095014A1

  公开（公告）日：1992-03-10

  The present invention relates to novel 3-(2-chlor-4-trifluoromethylphenoxy)-1-azetidine carboxamides having the formula: ##STR1## wherein R1 and R2, same or different, are selected from hydrogen, C.sub.1 -C.sub.4 alkyl, and allyl. In a series of 3-(substitutedphenoxy)-1-azetidinecarboxamides, introduction of a chlorine atom at the 2-position of the phenoxy group of the corresponding 4-trifluoromethylphenoxy-1-azetidinecarboxamides resulted in unexpected increased potency in anticonvulsant pharmacological tests.

  本发明涉及具有以下结构式的新型3-(2-氯-4-三氟甲基苯氧基)-1-氮杂环戊酰胺：##STR1##其中R1和R2，相同或不同，选自氢、C.sub.1-C.sub.4烷基和烯丙基。在一系列3-(取代苯氧基)-1-氮杂环戊酰胺中，在相应的4-三氟甲基苯氧基-1-氮杂环戊酰胺的苯氧基的2-位引入氯原子导致在抗惊厥药理试验中出现意外增强的效力。
• PYRROLIDINE GPR40 MODULATORS
  申请人：Ellsworth Bruce A.

  公开号：US20110082165A1

  公开（公告）日：2011-04-07

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are GPR40 G protein-coupled receptor modulators which may be used as medicaments.

  本发明提供了式(I)的化合物： 或其立体异构体，或药用可接受的盐，其中所有变量均如本文所述定义。这些化合物是GPR40 G蛋白偶联受体的调节剂，可用作药物。
• NOVEL 3-HYDROXY-5-ARYLISOTHIAZOLE DERIVATIVE
  申请人：Okano Akihiro

  公开号：US20120157459A1

  公开（公告）日：2012-06-21

  [Problem] To provide a GPR40 activating agent having, as an active ingredient, a novel compound having a GPR40 agonist action, a salt of the compound, a solvate of the salt or the compound, or the like, particularly, an insulin secretagogue and a prophylactic and/or therapeutic agent against diabetes, obesity, or other diseases. [Means of solving the problem] A compound of Formula (I): (where n is 0 to 2; p is 0 to 4; j is 0 to 3; k is 0 to 2; a ring A is an aryl group which is optionally substituted with L or a heterocyclic group which is optionally substituted with L; a ring B is a benzene ring, a pyridine ring, or a pyrimidine ring; X is O, S, —NR 7 —; and R 1 to R 7 are specific groups), a salt of the compound, or a solvate of the salt or the compound.

  提供一个以新型化合物作为活性成分的GPR40激活剂，该化合物具有GPR40激动剂作用，该化合物的盐，该盐或化合物的溶剂合物，或者类似物，尤其是胰岛素分泌促进剂以及对糖尿病、肥胖症或其他疾病的预防及/或治疗剂。[解决该问题的方法] 公式(I)的化合物：（其中n为0至2；p为0至4；j为0至3；k为0至2；环A是一个芳基团，可选择性被L取代或是一个杂环团，可选择性被L取代；环B是一个苯环、一个吡啶环或一个嘧啶环；X是O，S，—NR7—；R1至R7是特定基团），该化合物的盐，或该盐或化合物的溶剂合物。
• Structure–activity relationships and key structural feature of pyridyloxybenzene-acylsulfonamides as new, potent, and selective peroxisome proliferator-activated receptor (PPAR) γ Agonists
  作者：Kentaro Rikimaru、Takeshi Wakabayashi、Hidenori Abe、Taisuke Tawaraishi、Hiroshi Imoto、Jinichi Yonemori、Hideki Hirose、Katsuhito Murase、Takanori Matsuo、Mitsuharu Matsumoto、Chisako Nomura、Hiroko Tsuge、Naoto Arimura、Kazutoshi Kawakami、Junichi Sakamoto、Miyuki Funami、Clifford D. Mol、Gyorgy P. Snell、Kenneth A. Bragstad、Bi-Ching Sang、Douglas R. Dougan、Toshimasa Tanaka、Nozomi Katayama、Yoshiaki Horiguchi、Yu Momose

  DOI：10.1016/j.bmc.2012.03.036

  日期：2012.5

  cavity of the PPARγ ligand-binding domain (LBD). This strategy led to significant improvement of PPARγ activity. Further optimization to balance in vitro activity and metabolic stability allowed the discovery of the potent, selective and orally efficacious PPARγ agonist 8f. Structure-activity relationship study as well as detailed analysis of the binding mode of 8f to the PPARγ-LBD revealed the essential

  在我们寻找一类新型的非TZD，非羧酸过氧化物酶体增殖物激活受体（PPAR）γ激动剂时，我们探索了替代亲脂性模板来取代以前报道的激动剂1的苄基吡唑核心。在衍生自以前的内部PPARγ配体的芳基丙酸中引入戊磺酰胺基团成功地鉴定了2-吡啶氧基苯-酰基磺酰胺2作为前导化合物。化合物2的对接研究有人建议将对位于中央苯环的取代基并入，以有效填充PPARγ配体结合结构域（LBD）的Y形腔。该策略导致PPARγ活性的显着改善。进一步优化以平衡体外活性和代谢稳定性可以发现有效，选择性和口服有效的PPARγ激动剂8f。结构与活性的关系研究以及对8f与PPARγ-LBD结合模式的详细分析揭示了该系列配体的基本结构特征。
• Herbicidal pyrrolopyridine compounds
  申请人：Zeneca Limited

  公开号：US05451566A1

  公开（公告）日：1995-09-19

  Herbicidal 1-aryl pyrrolopyridine compounds of the formula: ##STR1## wherein at least one of Y, Z or J is N or N--O and the remainder of Y, Z or J is C--R.

  除了Y、Z或J中至少有一个是N或N-O之外，Y、Z或J的其余部分为C-R的式子的除草剂1-芳基吡咯吡啶化合物的公式为：##STR1##