2,4,6-三氟苯乙腈 | 220227-80-5

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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: 2,4,6-三氟苯乙腈
• 中文别名: 2,3-二羟基-4-苄氧基苯乙酮；2,4,6-三氟苄基丁酯
• 英文名称: 2-(2,4,6-trifluorophenyl)acetonitrile
• 英文别名: 2,4,6-trifluorobenzonitrile；2,4,6-trifluorobenzyl cyanide；2,4,6-Trifluorophenylacetonitrile
• CAS: 220227-80-5
• 化学式: C₈H₄F₃N
• mdl: MFCD00061221
• 分子量: 171.122
• InChiKey: IHCQMVSMIRAMBR-UHFFFAOYSA-N

物化性质

• 沸点：
  202.0±35.0 °C(Predicted)
• 密度：
  1.334±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 危险品标志：
  T
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  3276
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P305+P351+P338,P311
• 危险性描述：
  H302,H312,H315,H319,H331,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,4,6-Trifluorophenylacetonitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
Causes skin irritation
H315:
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
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
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2,4,6-Trifluorophenylacetonitrile
CAS number: 220227-80-5

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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, refrigerated.

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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: C8H4F3N
Molecular weight: 171.1

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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
UN Number: UN3276 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, LIQUID, N.O.S. (2,4,6-Trifluorophenylacetonitrile)

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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：

  2,4,6-三氟苯乙腈 在 盐酸 、 manganese(IV) oxide 、 potassium carbonate 、 三乙胺 、 sodium nitrite 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 反应 90.5h， 生成 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methyl-1H-pyrazole
  参考文献：
  名称：

  Synthesis of Tetrasubstituted Pyrazoles through Different Cyclization Strategies; Isosteres of Imidazole Fungicides

  摘要：

  Formerly unknown 3-chloro-4,5-diaryl-1-methylpyrazoles have been prepared through two different synthesis pathways, one of which starts from 2,3-diarylacrylonitriles, the second from 3,3-dichloro-1,2-diarylpropenones. Both approaches rely on the cyclocondensation of diarylated three-carbon synthons with hydrazine derivatives and possess some unique features. One route uses a cyclization reaction, during which a chlorine atom is directly installed at the pyrazole ring that normally would be introduced in subsequent halogenation steps. The second pathway applies the Sandmeyer reaction to introduce this chloro substituent; an approach that is rarely described at the pyrazole nucleus. The obtained tetrasubstituted pyrazoles are isosteres of highly active imidazole fungicides and show good control of Uncinula necator (grape powdery mildew).

  DOI：

  10.1055/s-0033-1338433
• 作为产物：
  描述：

  2,4,6-三氟苯甲醛 在 氯化亚砜 、 钾硼氢 、 四丁基溴化铵 、 水 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2,4,6-三氟苯乙腈
  参考文献：
  名称：

  一种2,4,6-三氟苯乙腈的制备方法

  摘要：

  一种2,4,6‑三氟苯乙腈的制备方法，以2,4,6‑三氟苯为原料，经上溴，格氏做醛，还原，取代，腈化五步反应合成2,4,6‑三氟苯乙腈，采用上述方法得到的2,4,6‑三氟苯乙腈为浅黄色液体，纯度97％，整个过程的总收率达到47％，整体制备过程简单，易于实现。

  公开号：

  CN117126076A

文献信息

• [EN] MULTI-TARGETED HETEROCYCLIC COMPOUNDS FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES MULTI-CIBLE POUR LE TRAITEMENT DE MALADIES NEURODÉGÉNÉRATIVES
  申请人：UNIV PENNSYLVANIA

  公开号：WO2018048969A1

  公开（公告）日：2018-03-15

  The present disclosure provides methods of treating neurodegenerative diseases, peripheral inflammatory conditions, cancers, or parasitic diseases in a subject, comprising administering to the subject a compound of Formula (I), (II), (III), and/or (IV):(I), (II), (III), (IV) or a pharmaceutically acceptable salt thereof, wherein X. R1-R8, R21-R28. R31-R38, and R41-R48 are as defined herein.

  本公开提供了治疗受试者的神经退行性疾病、外周炎症性疾病、癌症或寄生虫病的方法，包括向受试者施用式(I)、(II)、(III)和/或(IV)的化合物：(I)、(II)、(III)、(IV)或其药学上可接受的盐，其中X、R1-R8、R21-R28、R31-R38和R41-R48如本文所定义。
• [EN] QUINAZOLINONE DERIVATIVES AS VIRAL POLYMERASE INHIBITORS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE COMME INHIBITEURS DE POLYMÉRASE VIRALE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2011032277A1

  公开（公告）日：2011-03-24

  Compounds of formula I: (I) wherein X, R2, R3, R5 and R6 are defined herein, are useful as inhibitors of the hepatitis C virus NS5B polymerase.

  式I中的化合物：(I)其中X，R2，R3，R5和R6的定义如下，在抑制乙型肝炎病毒NS5B聚合酶方面是有用的。
• Novel fluorescent carbazole derivative
  申请人：——

  公开号：US20030023099A1

  公开（公告）日：2003-01-30

  The object of this invention is to provide an illuminant, which can easily be produced at low cost. This invention is a carbazole derivative luminescent compound having a carbazole ring skeleton, to the nitrogen atom of which is attached an electron-donating group, and to the carbon atom of which is attached an electron-attracting group at the third position to the nitrogen atom.

  这项发明的目的是提供一种发光剂，可以以低成本轻松生产。这项发明是一种具有咔唑环骨架的咔唑衍生物发光化合物，其中咔唑环骨架的氮原子上连接有一个给电子基团，而连接到该氮原子的第三位置的碳原子上连接有一个吸电子基团。
• VIRAL POLYMERASE INHIBITORS
  申请人：STAMMERS Timothy

  公开号：US20110230465A1

  公开（公告）日：2011-09-22

  Compounds of formula I: wherein X, R 2 , R 3 , R 5 and R 6 are defined herein, are useful as inhibitors of the hepatitis C virus NS5B polymerase.

  式I的化合物：其中X、R2、R3、R5和R6的定义如本文所述，可用作丙型肝炎病毒NS5B聚合酶的抑制剂。
• [EN] MACROCYCLES AS CFTR MODULATORS<br/>[FR] MACROCYCLES EN TANT QUE MODULATEURS DE CFTR
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2022194399A1

  公开（公告）日：2022-09-22

  The present invention relates to macrocyclic compounds of Formula (I) wherein Ar1, Ar2, R1, R2, R3, R4, and X are as described in the description, their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of Formula (I), and especially to their use as modulators of CFTR.

  本发明涉及公式（I）的大环化合物，其中Ar1，Ar2，R1，R2，R3，R4和X如描述中所述，它们的制备方法，其药学上可接受的盐以及它们作为药物的用途，包括含有一个或多个公式（I）化合物的药物组合物，特别是它们作为CFTR调节剂的用途。