2-甲基磺酰基-4-三氟甲基苯甲酸 | 142994-06-7

• 物质功能分类: 医药中间体 - 原料药中间体
• 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-甲基磺酰基-4-三氟甲基苯甲酸
• 中文别名: 2-甲砜基-4-三氟甲基苯甲酸
• 英文名称: 2-methylsulfonyl-4-trifluoromethylbenzoic acid
• 英文别名: 2-methanesulfonyl-4-trifluoromethylbenzoic acid；2-(methylsulphonyl)-4-trifluoromethylbenzoic acid；2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid；2-methylsulfonyl-4-(trifluoromethyl)benzoic acid
• CAS: 142994-06-7
• 化学式: C₉H₇F₃O₄S
• 分子量: 268.213
• InChiKey: OGYBDKOCZVSHQI-UHFFFAOYSA-N

物化性质

• 熔点：
  >98oC (dec.)
• 沸点：
  416.6±45.0 °C(Predicted)
• 密度：
  1.513
• 溶解度：
  氯仿（轻微溶解、加热）、DMSO（轻微溶解、加热、超声处理）

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid
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-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid
CAS number: 142994-06-7

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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: C9H7F3O4S
Molecular weight: 268.2

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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, sulfur oxides.

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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-甲基磺酰基-4-三氟甲基苯甲酸 在 4-二甲氨基吡啶 、 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 2-甲基磺酰基-4-(三氟甲基)苯甲酰氯
  参考文献：
  名称：

  1,2,4 - TRIAZOLE DERIVATIVES AS HERBICIDALS

  摘要：

  本发明涉及具有化学式（I）的化合物，或者该化合物的农业上可接受的盐，其中R1、R2、X、R4、R5和R7如本文所定义。该发明还涉及包含化合物（I）的除草剂组合物，以及它们用于控制杂草，特别是在有用植物作物中的用途。

  公开号：

  US20150065345A1
• 作为产物：
  描述：

  2-methylthio-4-trifluoromethylbenzonitrile 在 sodium tungstate 、 硫酸 、 水 、 双氧水 、 sodium hydroxide 作用下， 以 甲苯 为溶剂， 反应 16.0h， 生成 2-甲基磺酰基-4-三氟甲基苯甲酸
  参考文献：
  名称：

  一种2-甲砜基-4-三氟甲基苯甲酸的合成方法

  摘要：

  本发明属于农药中间体制备领域，具体涉及一种用于制备磺酰草吡唑、双唑草酮等重要农药的中间体2‑甲砜基‑4‑三氟甲基苯甲酸的合成方法。所述2‑甲砜基‑4‑三氟甲基苯甲酸的合成方法，包括：2‑甲硫基‑4三氟甲基苯氰先经氧化反应，再经碱解、酸化，得到2‑甲砜基‑4‑三氟甲基苯甲酸。本发明所述的合成方法解决了现有合成工艺中存在的副产物多、产物纯度和收率低、工艺反应步骤较繁琐，后处理损耗大，反应条件苛刻，不利于工业化生产的问题；同时本发明所述合成方法实现一锅法，即反应过程中无须更换反应设备，可在同一反应设备中实现各步骤，大大提高了反应效率，简化反应操作，提高了产品纯度和收率，更加环保安全、适合工业化生产。

  公开号：

  CN112010793B
• 作为试剂：
  描述：

  在 氨 、 2-甲基磺酰基-4-三氟甲基苯甲酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 、
  参考文献：
  名称：

  [EN] PRMT5-MTA INHIBITOR
  [FR] INHIBITEUR DE PRMT5-MTA
  [ZH] PRMT5-MTA抑制剂

  摘要：

  本发明提供了一种化合物作为PRMT5-MTA抑制剂，其为式(A)所示化合物或其药学上可接受的盐、同位素变体、互变异构体、立体异构体、前药、多晶型、水合物或溶剂合物。本发明还提供了包含所述化合物的药物组合物，及其在治疗癌症中的用途。

  公开号：

  WO2023207556A1

文献信息

• [EN] BISARYLSULFONE AND DIALKYLARYLSULFONE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS<br/>[FR] COMPOSÉS DE BISARYLSULFONE ET DE DIALKYLARYLSULFONE EN TANT QUE BLOQUANTS DU CANAL CALCIQUE
  申请人：ZALICUS PHARMACEUTICALS LTD

  公开号：WO2012061926A1

  公开（公告）日：2012-05-18

  The invention relates to bisarylsulfone and dialkylarylsulfone compounds (e.g., compounds according to any of Formulas (I)-(IX) or compounds (1)-(227) of Tables 4 and 5) useful in treating conditions associated with calcium channel function, and particularly conditions associated with N-type calcium channel activity. The invention also relates to pharmaceutical compositions that include these bisarylsulfone compounds, as well methods for the treatment of conditions such as cardiovascular disease, epilepsy, cancer and pain.

  这项发明涉及对双芳基砜和二烷基芳基砜化合物（例如，符合任何公式（I）-（IX）或表4和5中化合物（1）-（227）的化合物）的用途，用于治疗与钙通道功能有关的疾病，特别是与N型钙通道活性有关的疾病。该发明还涉及包括这些双芳基砜化合物的药物组合物，以及用于治疗心血管疾病、癫痫、癌症和疼痛等疾病的方法。
• Herbicidal 2-cyano-1,3-diones
  申请人：Rhone-Poulenc Agriculture Limited

  公开号：US05804532A1

  公开（公告）日：1998-09-08

  Herbicides derived from 2-cyano-1,3-diones have the formula: ##STR1## wherein R, R.sup.1, R.sup.2 R.sup.3, R.sup.4 and R.sup.5 are as defined in the description. The compounds are intended for use pre- and post-emergence as selective herbicides in maize and a large number of other monocotyledon crops.

  2-氰基-1,3-二酮衍生的除草剂的化学式为：##STR1## 其中R、R.sup.1、R.sup.2、R.sup.3、R.sup.4和R.sup.5的定义如描述中所述。这些化合物旨在作为选择性除草剂在玉米和许多其他单子叶作物的出苗前和出苗后使用。
• [EN] 1,2,4 -TRIAZOLE DERIVATIVES AS HERBICIDALS<br/>[FR] DÉRIVÉS DE 1,2,4-TRIAZOLE UTILISÉS EN TANT QU'HERBICIDES
  申请人：SYNGENTA LTD

  公开号：WO2013144234A1

  公开（公告）日：2013-10-03

  The present invention relates to compounds of Formula (I), or an agronomically acceptable salt of said compounds wherein R1, R2, X, R4, R5 and R7 are as defined herein. The invention further relates to herbicidal compositions which comprise a compound of Formula (I), and to their use for controlling weeds, in particular in crops of useful plants.

  本发明涉及式（I）化合物，或者该化合物的农业上可接受的盐，其中R1、R2、X、R4、R5和R7如本文所定义。本发明还涉及含有式（I）化合物的除草剂组合物，以及它们用于控制杂草的用途，特别是在有用植物的作物中。
• 1,2,4 - TRIAZOLE DERIVATIVES AS HERBICIDALS
  申请人：SYNGENTA LIMITED

  公开号：US20150065345A1

  公开（公告）日：2015-03-05

  The present invention relates to compounds of Formula (I), or an agronomically acceptable salt of said compounds wherein R 1 , R 2 , X, R 4 , R 5 and R 7 are as defined herein. The invention further relates to herbicidal compositions which comprise a compound of Formula (I), and to their use for controlling weeds, in particular in crops of useful plants.

  本发明涉及具有化学式（I）的化合物，或者该化合物的农业上可接受的盐，其中R1、R2、X、R4、R5和R7如本文所定义。该发明还涉及包含化合物（I）的除草剂组合物，以及它们用于控制杂草，特别是在有用植物作物中的用途。
• 一种肉桂酰胺类化合物及其应用
  申请人：沈阳中化农药化工研发有限公司

  公开号：CN112624991A

  公开（公告）日：2021-04-09

  本发明公开一种肉桂酰胺类化合物及其农业上可接受的盐以作为除草剂的应用，所述化合物如通式(I)所示：通式I中各取代基定义见说明书。本发明通式I化合物具有优良的除草活性，可用于防治农业杂草。