2-碘-1-甲基-4-(三氟甲基)苯 | 13055-62-4

• 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-碘-1-甲基-4-(三氟甲基)苯
• 英文名称: 2-Jod-4-trifluormethyl-toluol
• 英文别名: 2-Iodo-1-methyl-4-(trifluoromethyl)benzene
• CAS: 13055-62-4
• 化学式: C₈H₆F₃I
• 分子量: 286.035
• InChiKey: ZRLVXVHZQHJOQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2903999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Iodo-1-methyl-4-(trifluoromethyl)benzene
Product Name:
Synonyms: 3-Iodo-4-methylbenzotrifluoride

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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
Wear protective gloves/protective clothing/eye protection/face protection
P280:
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.
2-Iodo-1-methyl-4-(trifluoromethyl)benzene
Ingredient name:
CAS number: 13055-62-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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: C8H6F3I
Molecular weight: 286.0

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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, hydrogen Iodide.

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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：

  亚硝基叔丁烷 、 2-碘-1-甲基-4-(三氟甲基)苯 生成 tert-Butyl-2-methyl-5-trifluorphenylhydroxylamin
  参考文献：
  名称：

  芳基叔丁基氮氧化物的1 H，2 H，19 F和31 P NMR和ESR研究

  摘要：

  讨论了自旋向氟和磷易位的方面。（2p–3d）磷中的π重叠微不足道。自旋极化和（2p–3p）π重叠是磷的相反自旋转移机制。来自7a的氮氧化物的31 P NMR光谱显示了一些特征，这些特征尚未完全理解。氘化可以使NMR光谱的分辨率有所提高，但远低于预期。

  DOI：

  10.1016/0040-4020(77)80017-3
• 作为产物：
  描述：

  2-甲基-5-三氟甲基苯胺(MTA) 生成 2-碘-1-甲基-4-(三氟甲基)苯
  参考文献：
  名称：

  芳基叔丁基氮氧化物的1 H，2 H，19 F和31 P NMR和ESR研究

  摘要：

  讨论了自旋向氟和磷易位的方面。（2p–3d）磷中的π重叠微不足道。自旋极化和（2p–3p）π重叠是磷的相反自旋转移机制。来自7a的氮氧化物的31 P NMR光谱显示了一些特征，这些特征尚未完全理解。氘化可以使NMR光谱的分辨率有所提高，但远低于预期。

  DOI：

  10.1016/0040-4020(77)80017-3

文献信息

• [EN] CONDENSED SUBSTITUTED HYDROPYRROLES AS ANTAGONISTS OF THE MUSCARINIC ACETYLCHOLINE RECEPTOR M4<br/>[FR] HYDROPYRROLES SUBSTITUÉS CONDENSÉS EN TANT QU'ANTAGONISTES DU RÉCEPTEUR MUSCARINIQUE M4 DE L'ACÉTYLCHOLINE
  申请人：UNIV VANDERBILT

  公开号：WO2021216951A1

  公开（公告）日：2021-10-28

  Disclosed herein are substituted hexahydro-l//-cyclopenta[c]pyrrole compounds, which may be useful as antagonists of the muscarinic acetylcholine receptor M4 (mAChR M4). Also disclosed herein are methods of making the compounds, pharmaceutical compositions comprising the compounds, and methods of treating disorders using the compounds and compositions.

  本文披露了一种替代的六氢-1H-环戊[ c ]吡咯化合物，可能作为肌碱乙酰胆碱受体M4（mAChR M4）的拮抗剂有用。本文还披露了制备这些化合物的方法、包含这些化合物的药物组合物以及使用这些化合物和组合物治疗疾病的方法。
• Indazole compound and pharmaceutical use thereof
  申请人：Takemiya Akihiro

  公开号：US20070173537A1

  公开（公告）日：2007-07-26

  The present invention can provide a cancer treatment drug containing, as an active ingredient, a substance selected from the group consisting of an indazole compound of the following formula (I), a pharmaceutically acceptable salt, a hydrate, a water adduct and a solvate:

  本发明可以提供一种癌症治疗药物，其包含以下公式（I）中的吲唑化合物、药用可接受盐、水合物、水加合物和溶剂化物等物质中所选的一种作为活性成分：
• [EN] SULFONYL-SUBSTITUTED BICYCLIC COMPOUND WHICH ACTS AS RORγ INHIBITOR<br/>[FR] COMPOSÉ BICYCLIQUE À SUBSTITUTION SULFONYLE AGISSANT EN TANT QU'INHIBITEUR DE RORγ<br/>[ZH] 作为RORγ抑制剂的磺酰基取代的双环化合物
  申请人：CHIA TAI TIANQING PHARMACEUTICAL GROUP CO LTD

  公开号：WO2019063015A1

  公开（公告）日：2019-04-04

  提供作为RORγ抑制剂的磺酰基取代的双环化合物 (A)，其具有良好的RORγ抑制活性，有望用于治疗哺乳动物由RORγ受体介导的疾病。
• [EN] CLASS OF FUSED RING TRIAZOLE COMPOUND, PREPARATION METHOD, AND USE<br/>[FR] CLASSE DE COMPOSÉ DE TRIAZOLE CYCLIQUE FUSIONNÉ, PROCÉDÉ DE PRÉPARATION ET UTILISATION<br/>[ZH] 一类稠环三氮唑类化合物、制备方法和用途
  申请人：RUDONG RINGENE PHARMACEUTICALS CO LTD

  公开号：WO2020038458A1

  公开（公告）日：2020-02-27

  本发明公开了一类稠环三氮唑类化合物、制备方法和用途。本发明具体公开了一种如式(I)所示稠环三氮唑类化合物、或其药学上可接受的盐、或其对映异构体、非对映异构体、互变异构体、溶剂化物、多晶型物或前药、其制备方法及其在药学上的应用。(I)
• Ligand-Enabled Palladium-Catalyzed [3 + 2] Annulation of Aryl Iodides with Maleimides via C(sp3)–H Activation
  作者：Feng Wei、Yanghui Zhang

  DOI：10.1021/acs.orglett.4c02138

  日期：2024.7.26

  Palladium-catalyzed intermolecular [3 + 2] annulation reactions via C–H activation represent a powerful and charming tool for assembling cyclopentanes. Herein, we have developed a strategy for the palladium-catalyzed intermolecular alkene-relayed annulation reaction of aryl iodides and maleimides via C(sp3)–H activation for the construction of polycyclic structures. In contrast to directed-group-enabled

  钯催化的通过 C-H 活化的分子间 [3 + 2] 成环反应是组装环戊烷的强大而迷人的工具。在此，我们开发了一种钯催化芳基碘化物和马来酰亚胺分子间烯烃中继环化反应的策略，通过 C(sp 3 )–H 活化来构建多环结构。与定向基团分子间马来酰亚胺中继的 [3 + 2] 成环反应相比，该方案因其利用芳基碘化物作为底物而脱颖而出。值得注意的是，单保护氨基酸作为配体在该反应中发挥了至关重要的作用，这在有机卤化物引发的 C-H 活化反应中很少观察到。