3,4-二氯-6-硝基三氟甲苯 | 50594-31-5

• 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: 3,4-二氯-6-硝基三氟甲苯
• 中文别名: 2-硝基-4,5-二氯三氟甲苯；4,5-二氯-2-硝基三氟甲苯
• 英文名称: 3,4-dichloro-6-nitro-benzotrifluoride
• 英文别名: 4,5-Dichloro-2-nitrobenzotrifluoride；1,2-dichloro-4-nitro-5-(trifluoromethyl)benzene
• CAS: 50594-31-5
• 化学式: C₇H₂Cl₂F₃NO₂
• mdl: MFCD00236666
• 分子量: 260.0
• InChiKey: MMUARSWOJRDXBV-UHFFFAOYSA-N

物化性质

• 熔点：
  36-38°C
• 沸点：
  256.4±40.0 °C(Predicted)
• 密度：
  1.638±0.06 g/cm3(Predicted)
• 溶解度：
  溶于氯仿

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  15
• 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：
  45.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT, IRRITANT-HARMFUL
• 危险品标志：
  Xi
• 安全说明：
  S36/37/39,S45
• 危险类别码：
  R20/21/22
• 海关编码：
  2904909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P305+P351+P338,P311
• 危险品运输编号：
  2811
• 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: 4,5-Dichloro-2-nitrobenzotrifluoride
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: 4,5-Dichloro-2-nitrobenzotrifluoride
CAS number: 50594-31-5

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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.
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: C7H2Cl2F3NO2
Molecular weight: 260

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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 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: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (4,5-Dichloro-2-nitrobenzotrifluoride)

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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：

  3,4-二氯-6-硝基三氟甲苯 在 铁粉 、 溶剂黄146 作用下， 反应 4.0h， 以86%的产率得到4,5-dichloro-2-(trifluoromethyl)aniline
  参考文献：
  名称：

  [EN] NOVEL GALACTOSIDE INHIBITOR OF GALECTINS
  [FR] NOUVEAU GALACTOSIDE INHIBITEUR DE GALECTINES

  摘要：

  本发明涉及一种公式（1）的D-半乳糖吡喃糖化合物，其中吡喃环为β-D-半乳糖吡喃糖。A1为（II），其中星号*表示三唑环的氮原子与半乳糖共价连接;这些化合物是高亲和力的galectin-1和/或3抑制剂，用于治疗炎症。

  公开号：

  WO2022136365A1
• 作为产物：
  描述：

  3,4-二氯三氟甲苯 在 硫酸 、 硝酸 作用下， 反应 120.0h， 生成 3,4-二氯-5-硝基三氟甲苯 、 3,4-二氯-6-硝基三氟甲苯
  参考文献：
  名称：

  Design and synthesis of new mitochondrial cytotoxin N-thiadiazolylanilines that inhibit tumor cell growth

  摘要：

  New N-thiadiazolylanilines were designed and synthesized to develop mitochondrial cytotoxins superior to SF 6847. The mitochondrial cytotoxin N-thiadiazolylanilines, TX-108 and TX-109, inhibited EMT6/KU mammary sarcoma cell growth at a low micromolar concentration. Their inhibitory activities were parallel to their mitochondrial cytotoxicity, such as uncoupling oxidative phosphorylation and inhibiting ATP synthesis. This report also supports the notion that the inhibition of tumor cell growth of inhibitor of protein tyrosine kinase AG17, which is identical to SF 6847, may be due to its mitochondrial cytotoxicity.

  DOI：

  10.1016/0968-0896(95)00182-4
• 作为试剂：
  描述：

  3,4-二氯三氟甲苯 、 硝酸 、 硫酸 在 水 、 碳酸氢钠 、 potassium carbonate 、 3,4-二氯-6-硝基三氟甲苯 作用下， 反应 0.5h， 以to give an approximately equal mixture (456 g., 89%) of 3,4-dichloro-α,α,α-trifluoro-5-nitrotoluene and 3,4-dichloro-α,α,α-trifluoro-6-nitrotoluene, b.p. 86° C./3 mm的产率得到3,4-二氯-5-硝基三氟甲苯
  参考文献：
  名称：

  Herbicidal 4-trifluoromethyl-4-nitrodiphenyl ethers

  摘要：

  该式化合物的化合物为##STR1##其中X为氢原子，卤素原子，三卤甲基基团，烷基或氰基，Y为氢原子，卤素原子或三卤甲基基团。含有这些化合物的组合物表现出除草活性。

  公开号：

  US04219352A1

文献信息

• Novel (trifluoromethyl)-phenoxy-benzoic acid derivatives, process for
  申请人：Budapesti Vegyimuvek

  公开号：US05026895A1

  公开（公告）日：1991-06-25

  The invention relates to novel fungicidally active compounds, a process for the preparation thereof, composition comprising the said composition as active ingredient and their use for agricultural purpose. The novel (trifluoromethyl)-phenoxy benzoic acid derivate can be described by formula (I), ##STR1## wherein X is hydrogen or halogen, preferably chlorine, nitro or trifluoromethyl, Y is hydrogen or halogen, preferably chlorine, Z is hydrogen, trifluoromethyl or nitro, V is hydrogen, halogen, preferably chlorine, or nitro, W is hydrogen, nitro or trifluoromethyl, R.sub.1 is alkyl having 1-4 carbon atoms, preferably ethyl, hydrogen, alkali metal, preferably sodium, potassium, or ammonium or ammonium-ion having a formula (II), NH.sub.3.sup.+ R.sub.2 (II) wherein R.sub.2 is alkyl having 1-4 carbon atoms, preferably isopropyl, hydroxyalkyl having 1-4 carbon atoms, preferably 2-hydroxyethyl, alkenyl having 2-4 carbon atoms, preferably propinyl, alkinyl having 2-4 carbon atoms, preferably propargyl, provided, that of X, Y, Z, V and W a. at least one is different from hydrogen and/or chlorine, and b. at most only two can be present having the same definition.

  该发明涉及新的具有杀菌活性的化合物，其制备方法，包含该化合物作为活性成分的组合物以及它们在农业用途上的应用。新的（三氟甲基）苯氧基苯甲酸衍生物可以由式（I）描述，其中X为氢或卤素，优选氯，硝基或三氟甲基，Y为氢或卤素，优选氯，Z为氢，三氟甲基或硝基，V为氢，卤素，优选氯，或硝基，W为氢，硝基或三氟甲基，R1为具有1-4个碳原子的烷基，优选乙基，氢，碱金属，优选钠，钾或铵或具有式（II）的铵离子，NH3+R2（II），其中R2为具有1-4个碳原子的烷基，优选异丙基，具有1-4个碳原子的羟基烷基，优选2-羟乙基，具有2-4个碳原子的烯基，优选丙烯基，具有2-4个碳原子的炔基，优选丙炔基，前提是X、Y、Z、V和W中至少有一个不同于氢和/或氯，并且至多只能存在两个具有相同定义的。
• BAKOS, JOZSEF;HEH, BALINT;KOLLAR, LASZLO;TOROS, SZILARD;EIFERT, GYULA;BIH+
  作者：BAKOS, JOZSEF、HEH, BALINT、KOLLAR, LASZLO、TOROS, SZILARD、EIFERT, GYULA、BIH+

  DOI：——

  日期：——
• US4076741A
  申请人：——

  公开号：US4076741A

  公开（公告）日：1978-02-28
• US4219352A
  申请人：——

  公开号：US4219352A

  公开（公告）日：1980-08-26
• US4876376A
  申请人：——

  公开号：US4876376A

  公开（公告）日：1989-10-24