2,5-二氟三氟甲基苯 | 393-38-4

• 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: 2,5-二氟三氟甲基苯
• 中文别名: 2,4-二氟三氟甲苯；2,5-二氟三氟甲苯
• 英文名称: 2,5-difluoro(trifluoromethyl)benzene
• 英文别名: 1,4-Difluor-2-trifluormethyl-benzol；1-(Trifluormethyl)-2,5-difluorbenzol；2.5-Difluorobenzotriflurid；1,4-difluoro-2-trifluoromethyl-benzene；2,5-Difluorobenzotrifluoride；1,4-difluoro-2-(trifluoromethyl)benzene
• CAS: 393-38-4
• 化学式: C₇H₃F₅
• mdl: MFCD00042494
• 分子量: 182.093
• InChiKey: BLDOSVXRDMTZQE-UHFFFAOYSA-N

物化性质

• 熔点：
  -14℃
• 沸点：
  107-108℃
• 密度：
  1.424

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 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：
  5

安全信息

• 危险等级：
  3
• 海关编码：
  2903999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,5-Difluorobenzotrifluoride
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: 2,5-Difluorobenzotrifluoride
CAS number: 393-38-4

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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, refrigerated.
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: C7H3F5
Molecular weight: 182.1

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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：

  2,5-二氟三氟甲基苯 在 硫酸 、 硝酸 作用下， 生成 2,5-difluoro-1-nitro-3-trifluoromethyl-benzene
  参考文献：
  名称：

  Finger; Knell, 1945, vol. 38, p. 71,73

  摘要：

  DOI：
• 作为产物：
  描述：

  3-氟三氟甲苯 在 盐酸 、 硫酸 、 ammonium chloride 、 硝酸 、 铁粉 作用下， 生成 2,5-二氟三氟甲基苯
  参考文献：
  名称：

  芳族氟化合物。I. 2,5- 和 3,5-二氟苯三氟化物的合成1

  摘要：

  在标题：伊利诺伊州，德怀特 H. 格林，州长。注册和教育部，主任 Frank G. Thompson。国家地质调查局，MM Leighton，主管，厄巴纳。

  DOI：

  10.1021/ja01239a056

文献信息

• Mechanochemical Transformation of CF ₃ Group: Synthesis of Amides and Schiff Bases
  作者：Satenik Mkrtchyan、Michał Jakubczyk、Suneel Lanka、Muhammad Yar、Khurshid Ayub、Mohanad Shkoor、Michael Pittelkow、Viktor O. Iaroshenko

  DOI：10.1002/adsc.202100538

  日期：2021.12.21

  transformations of CF3 group with nitro compounds into amides or Schiff bases employing Ytterbia as a catalyst. This process proceeds via C−F bond activation, accompanied with utilisation of Si-based reductants/oxygen scavengers – reductants of the nitro group. The scope and limitations of the disclosed methodologies are thoroughly studied. To the best of our knowledge, this work is the first example of

  我们使用 Ytterbia 作为催化剂，将 CF 3基团与硝基化合物的两种温和、无溶剂机械化学偶联转化为酰胺或席夫碱。该过程通过 C-F 键活化进行，同时使用基于硅的还原剂/氧清除剂——硝基的还原剂。对所公开的方法的范围和限制进行了彻底的研究。据我们所知，这项工作是机械能促进惰性 CF 3基团转化为其他功能的第一个例子。
• Mechanistic Origins of Regioselectivity in Cobalt-Catalyzed C(sp2)-H Borylation of Benzoate Esters and Arylboronate Esters
  作者：Tyler P. Pabst、Linda Quach、Kaitlyn T. MacMillan、Paul J. Chirik

  DOI：10.1016/j.chempr.2020.11.017

  日期：2021.1

  Synthetic and mechanistic investigations into the C(sp2)-H borylation of various electronically diverse arenes catalyzed by bis(phosphine)pyridine (iPrPNP) cobalt complexes are reported. Borylation of various benzoate esters and arylboronate esters gave remarkably high selectivities for the position para to the functional group; in both cases, this regioselectivity was found to override the ortho-to-fluorine

  报道了双（膦）吡啶 ( iPr PNP) 钴配合物催化的各种电子多样性芳烃的 C(sp 2 )-H 硼化反应的合成和机理研究。各种苯甲酸酯和芳基硼酸酯的硼化反应对官能团的对位产生了非常高的选择性；在这两种情况下，发现这种区域选择性覆盖了之前报道的 ( iPr PNP)Co 硼化催化剂的邻位到氟的区域选择性，这是由 C(sp 2 )-H 氧化加成的热力学控制引起的。机理研究支持导致对位到酯和对位的途径分别通过动力学控制 BH 和 C(sp 2 -H) 氧化加成对硼酸酯的选择性。一种特别缺电子的氟化芳基硼酸酯的硼化导致 C(sp 2 )-H 氧化加成的加速和伴随的区域选择性反转，表明催化循环各个步骤的相对速率的细微变化可以实现独特且可切换的位点选择性。
• [EN] METHOD FOR PREPARING A POLYFLUORINATED COMPOUND<br/>[FR] PROCÉDÉ DE PRÉPARATION D'UN COMPOSÉ POLYFLUORÉ
  申请人：ETH ZUERICH

  公开号：WO2019229103A1

  公开（公告）日：2019-12-05

  The present invention relates to a process for preparing a polyfluorinated compound of formula Ar-Ri(l), wherein Ar-Ri(l) is an aromatic ring system wherein R1 is selected from the group consisting of SF4CI, SF3, SF2CF3, TeFS, TeF4CF3, SeF3, IF2, SeF2CF3, and IF4, X2 is N or CR2, X3 is N or CR 3, X 4 is N or CR 4, X 5 is N or CR 5, X 6 is N or CR 6, and the total number of nitrogen atoms in the aromatic ring system is between 0 and 3, and if X 5 is CR 5 and X 6 is CR 6 R 5 and R 6 may form together a saturated or unsaturated five or six membered ring system comprising one or more nitrogen, wherein said five or six membered ring system may be substituted with one or more residues R 7 said process involving the following reaction step reacting a starting material selected from the group consisting of Ar2S2, Ar2Te2, Ar2Se2, ArSCF3, Arl, ArTeCF3, ArSeCF3, ArSCF3, and ArSCI, wherein Ar has the same definition as above, with trichloroisocyanuric acid (TCICA) of the formula (III) in the presence of the alkali metal fluoride (MF).

  本发明涉及一种制备化学式为Ar-Ri(l)的多氟化合物的过程，其中Ar-Ri(l)是一个芳香环系统，其中R1选自SF4CI、SF3、SF2CF3、TeFS、TeF4CF3、SeF3、IF2、SeF2CF3和IF4的群组，X2为N或CR2，X3为N或CR3，X4为N或CR4，X5为N或CR5，X6为N或CR6，芳香环系统中氮原子的总数在0到3之间，如果X5为CR5且X6为CR6，则R5和R6可以共同形成一个饱和或不饱和的含有一个或多个氮原子的五元或六元环系统，其中所述的五元或六元环系统可以被一个或多个残基R7取代，该过程涉及以下反应步骤：在碱性金属氟化物（MF）的存在下，将选自Ar2S2、Ar2Te2、Ar2Se2、ArSCF3、Arl、ArTeCF3、ArSeCF3、ArSCF3和ArSCI的起始物质与化学式为(III)的三氯异氰尿酸（TCICA）反应。
• [EN] 4-MEMBERED RING CARBOXAMIDES USED AS NEMATICIDES<br/>[FR] CARBOXAMIDES PRÉSENTANT DES CYCLES À 4 CHAÎNONS UTILISÉS COMME NÉMATICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2015003951A1

  公开（公告）日：2015-01-15

  Compounds of the formula (I), in which the substituents are as defined in claim 1, are suitable for use as nematicides.

  式（I）中的化合物，其中取代基如权利要求1中定义的那样，适用于作为线虫杀虫剂。
• Reactions of aromatic compounds with xenon difluoride
  作者：V. V. Bardin、N. Yu. Adonin

  DOI：10.1134/s1070428016100055

  日期：2016.10

  Reactions of substituted benzenes C6H5R (R = Me, F, Cl, Br, CF3, NO2) with xenon difluoride in the presence of boron trifluoride–diethyl ether complex in weakly acidic (1,1,1,3,3-pentafluorobutane) and weakly basic media (acetonitrile) have been studied. These reactions lead to the formation of fluorobenzene derivatives FC6H4R (isomer mixture) together with isomeric difluorobenzenes and fluorinated

  在弱酸性（1,1,1,3）中，在三氟化硼-乙醚络合物的存在下，取代苯的C 6 H 5 R（R = Me，F，Cl，Br，CF 3，NO 2）与二氟化氙的反应，3-五氟丁烷）和弱碱性介质（乙腈）已被研究。这些反应导致氟苯衍生物FC 6 H 4 R（异构体混合物）与异构二氟苯以及氟化和非氟化联苯一起形成。将结果与先前报道的使用其他催化剂在其他溶剂中获得的数据进行了比较。