5-氯-2-硝基三氟甲苯 | 118-83-2

• 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: 5-氯-2-硝基三氟甲苯
• 中文别名: 2-硝基-5-氯三氟甲苯；2-三氟甲基-4-氯-硝基苯；4-氯-1-硝基-2-三氟甲基苯；5-氯-2-硝基三氟甲基苯；5-氯-2-硝基三氟苯
• 英文名称: 5-chloro-2-nitrotrifluoromethylbenzene
• 英文别名: 5-Chloro-2-nitrobenzotrifluoride；4-chloro-1-nitro-2-(trifluoromethyl)benzene
• CAS: 118-83-2
• 化学式: C₇H₃ClF₃NO₂
• mdl: MFCD00007298
• 分子量: 225.555
• InChiKey: CFPIGEXZPWTNOR-UHFFFAOYSA-N

物化性质

• 熔点：
  21 °C
• 沸点：
  222-224 °C
• 密度：
  1.526 g/mL at 25 °C(lit.)
• 闪点：
  217 °F
• LogP：
  3.42 at 25℃
• 溶解度：
  4.43e-04 M
• 稳定性/保质期：

  避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  14
• 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：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S26,S28,S36/37/39,S36/39
• 危险类别码：
  R20/21/22,R36/37/38
• WGK Germany：
  2
• 海关编码：
  2904909090
• 危险品运输编号：
  2810
• 危险类别：
  6.1
• 包装等级：
  III
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  密封于阴凉、干燥处保存。确保工作间有良好的通风设施，并远离氧化剂。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-1-nitro-2-(trifluoromethyl)benzene
Synonyms:

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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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Chloro-1-nitro-2-(trifluoromethyl)benzene
CAS number: 118-83-2

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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.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3ClF3NO2
Molecular weight: 225.6

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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, 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: UN2810 Class: 6.1 Packing group: III
Proper shipping name: TOXIC, LIQUIDS, ORGANIC, N.O.S. OR TOXIC, LIQUIDS, ORGANIC, N.O.S. INHALA-
TION HAZARD, PACKING GROUP I, ZONE A OR B (4-Chloro-1-nitro-2-(trifluoromethyl)benzene)

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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：

  5-氯-2-硝基三氟甲苯 在 sodium hydroxide 、 苄基三乙基氯化铵 、 乙硫醇 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 2-nitro-5-ethylthiobenzotrifluoride
  参考文献：
  名称：

  4-Alkylthio-2-trifluoromethylalkanesulfonanilides and derivatives thereof

  摘要：

  在对位被烷基硫醚、烷基亚砜或烷基砜基取代的2-三氟甲基烷磺酰苯胺及其农业可接受的盐是有用的除草剂和植物生长调节剂。

  公开号：

  US04341901A1
• 作为产物：
  描述：

  5-氨基-2-硝基三氟甲苯 生成 5-氯-2-硝基三氟甲苯
  参考文献：
  名称：

  635.有机氟化合物。第一部分：三氟化苯的羟基衍生物

  摘要：

  DOI：

  10.1039/jr9490003016

文献信息

• Synthesis of sulfilimines
  申请人：Monsanto Company

  公开号：US04578514A1

  公开（公告）日：1986-03-25

  Processes are disclosed for preparation of N-aryl-S,S-dihydrocarbylsulfilimines by reaction of phenylisocyanate compounds with hydrocarbyl sulfoxides. The sulfilimines can be rearranged to ortho-thioalkylene anilines and the reactions can be employed in a route for converting nitrobenzene compounds to ortho-thioalkylene anilines, which are useful intermediates for preparation of herbicidal compounds.

  所披露的过程涉及通过将苯基异氰酸酯化合物与烃基亚砜反应来制备N-芳基-S,S-二烃基亚磺酰亚胺。这些亚磺酰亚胺可以重排为邻-硫代烷基苯胺，并且这些反应可以用于将硝基苯化合物转化为邻-硫代烷基苯胺，后者是制备除草剂化合物的有用中间体。
• Preparation and Biological Activity of 2-(4-(Thiazol-2-yl)phenyl)propionic Acid Derivatives Inhibiting Cyclooxygenase.
  作者：Youichiro NAITO、Tomokazu GOTO、Fumihiko AKAHOSHI、Shiniciro ONO、Haruko YOSHITOMI、Tadashi OKANO、Naoki SUGIYAMA、Shunichi ABE、Syuichi HANADA、Mitsuru HIRATA、Masahiro WATANABE、Chikara FUKAYA、Kazumasa YOKOYAMA、Toshio FUJITA

  DOI：10.1248/cpb.39.2323

  日期：——

  A series of 2-[4-(thiazol-2-yl)phenyl]propionic acids substituted at various positions were prepared by the reaction of diethyl 2-methyl-2-(4-thiocarbamoylphenyl)malonates with alpha-bromoaldehyde diethyl acetals or alpha-haloketones followed by hydrolysis of esters. The inhibition of prostaglandin H synthetase (cyclooxygenase) was assayed by use of an enzyme preparation from guinea pig polymorphonuclear

  通过使2-甲基-2-（4-硫代氨基甲酰基苯基）丙二酸二乙酯与α-溴醛二乙缩醛或α反应制备一系列在各个位置取代的2- [4-（噻唑-2-基）苯基]丙酸。 -卤代酮，然后酯水解。通过使用来自豚鼠多形核白细胞的酶制剂测定前列腺素H合成酶（环加氧酶）的抑制作用。这些化合物的结构活性关系的研究表明，苯环3位（R1）处的卤素和噻唑环4位（R2）和/或5位（R3）处的甲基被卤素取代是有利的抑制活性。在R2位带有大的烷基或极性官能团的化合物是弱抑制剂。测试了有效的环氧合酶抑制剂减轻角叉菜胶诱导的大鼠爪炎症的能力。这些衍生物由于对环加氧酶的强抑制作用而具有很强的抗炎活性，除了一些例外，包括那些在R1处带有硫代甲基的衍生物。
• Tertiary aminoacids
  申请人：Ciba-Geigy Corporation

  公开号：US04316850A1

  公开（公告）日：1982-02-23

  New .alpha.-(cyclic tert. aminophenyl)-aliphatic acids, e.g. those of the formula ##STR1## and functional derivatives thereof, are anti-inflammatory agents.

  新的.alpha.-(环状叔丁基氨基苯基)-脂肪酸，例如式##STR1##及其功能衍生物是抗炎药物。
• A Homogeneous Method for the Conveniently Scalable Palladium- and Nickel-Catalyzed Cyanation of Aryl Halides
  作者：Finn Burg、Julian Egger、Johannes Deutsch、Nicolas Guimond

  DOI：10.1021/acs.oprd.6b00229

  日期：2016.8.19

  Homogeneous conditions for the palladium-catalyzed cyanation of aryl halides were developed. This new system features a broad scope of aryl chlorides and bromides, uses 2-propanol or 1-butanol as solvent, and is readily scalable. The same conditions can also provide simple benzonitriles using the recently developed (TMEDA)NiCl(o-tolyl) precatalyst in conjunction with 1,1′-bis(diphenylphosphino)ferrocene

  提出了钯催化芳基卤化物氰化的均相条件。该新系统具有范围广泛的芳基氯和溴化物，使用2-丙醇或1-丁醇作为溶剂，并且易于扩展。使用最新开发的（TMEDA）NiCl（邻甲苯基）预催化剂结合1,1'-双（二苯基膦基）二茂铁（dppf）作为配体，相同的条件也可以提供简单的苄腈。
• <i>Para</i>-Selective Halogenation of Nitrosoarenes with Copper(II) Halides
  作者：Angela van der Werf、Nicklas Selander

  DOI：10.1021/acs.orglett.5b03198

  日期：2015.12.18

  The para-selective direct bromination and chlorination of nitrosoarenes with copper(II) bromide and chloride is reported. Under mild reaction conditions, a range of halogenated arylnitroso compounds are obtained in moderate to good yields with high regioselectivity. Additionally, the versatility of the method is demonstrated by the development of a one-pot procedure to obtain the corresponding para-halogenated

  据报道，亚硝基芳烃与溴化铜（II）和氯化物的对位选择性直接溴化和氯化。在温和的反应条件下，以中等至良好的收率和高的区域选择性获得了一系列卤代芳基亚硝基化合物。另外，通过开发一锅法以获得相应的对卤代苯胺和硝基苯衍生物，证明了该方法的多功能性。

表征谱图