3-氯-2,4,5-三氟苯甲酰氯 | 101513-78-4

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 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-氯-2,4,5-三氟苯甲酰氯
• 英文名称: 3-Chloro-2,4,5-trifluorobenzoyl chloride
• CAS: 101513-78-4
• 化学式: C₇HCl₂F₃O
• mdl: MFCD04039245
• 分子量: 228.986
• InChiKey: IEDMMCZBIKXEJP-UHFFFAOYSA-N

物化性质

• 沸点：
  88 °C(Press: 19 Torr)
• 密度：
  1.630±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  C
• 海关编码：
  2916399090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P321,P363,P405,P501
• 危险品运输编号：
  1760
• 危险性描述：
  H314

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-2,4,5-trifluorobenzoyl chloride
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: 3-Chloro-2,4,5-trifluorobenzoyl chloride
CAS number: 101513-78-4

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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: C7HCl2F3O
Molecular weight: 229

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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 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
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：

  3-氯-2,4,5-三氟苯甲酰氯 在 盐酸 、 乙酸酐 、 potassium carbonate 、 对甲苯磺酸 、 magnesium 、 溶剂黄146 作用下， 以 N-甲基吡咯烷酮 、 四氯化碳 、 乙醇 、 水 、 乙腈 、 丁酮 为溶剂， 反应 31.08h， 生成 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6,7-difluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid
  参考文献：
  名称：

  含有肟功能部分的1-（6-氨基-3,5-二氟吡啶-2-基）氟喹诺酮衍生物的合成，抗分枝杆菌和抗菌活性。

  摘要：

  合成了一系列含有肟功能部分的新型1-（6-氨基-3,5-二氟吡啶-2-基）氟喹诺酮衍生物，并对其生物学活性进行了评估。我们的结果表明，化合物9a-9c对MTB H37Rv ATCC 27294（MIC：3.81-7.13mug / mL）和对甲氧西林敏感的金黄色葡萄球菌菌株（MIC：<0.008-0.5mug / mL）均具有相当大的活​​性。

  DOI：

  10.1016/j.bmcl.2016.03.050
• 作为产物：
  描述：

  3-氯-2,4,5-三氟苯甲酸 在 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 3-氯-2,4,5-三氟苯甲酰氯
  参考文献：
  名称：

  含有肟功能部分的1-（6-氨基-3,5-二氟吡啶-2-基）氟喹诺酮衍生物的合成，抗分枝杆菌和抗菌活性。

  摘要：

  合成了一系列含有肟功能部分的新型1-（6-氨基-3,5-二氟吡啶-2-基）氟喹诺酮衍生物，并对其生物学活性进行了评估。我们的结果表明，化合物9a-9c对MTB H37Rv ATCC 27294（MIC：3.81-7.13mug / mL）和对甲氧西林敏感的金黄色葡萄球菌菌株（MIC：<0.008-0.5mug / mL）均具有相当大的活​​性。

  DOI：

  10.1016/j.bmcl.2016.03.050

文献信息

• Cobalt(<scp>ii</scp>)-catalyzed chelation-assisted C–H iodination of aromatic amides with I₂
  作者：Yadagiri Kommagalla、Ken Yamazaki、Takuma Yamaguchi、Naoto Chatani

  DOI：10.1039/c7cc08457a

  日期：——

  The cobalt-catalyzed chelation-assisted iodination of aromatic amides using molecular I2 as an iodinating reagent is reported. 8-Amino-5-chloroquinoline functions as an efficient directing group. This mild and air stable catalytic system shows a wide functional group tolerance and improved synthetic accessibility.

  报道了使用分子I 2作为碘化试剂的钴催化的芳香族酰胺的螯合辅助碘化。8-氨基-5-氯喹啉起有效的导向基团的作用。这种温和且空气稳定的催化体系显示出宽泛的官能团耐受性和改进的合成可及性。
• Process for the synthesis of 3-chloro-2,4,5-trifluorobenzoic acid
  申请人：Warner-Lambert Company

  公开号：US04885386A1

  公开（公告）日：1989-12-05

  An improved process for the preparation of 3-chloro-2,4,5-trifluorobenzoic acid is described which involves reaction of a diester of 3,4,5,6-tetrafluoro-1,2-benzenedicarboxylic acid with a substituted amine to afford 3-amino-2,4,5-trifluorobenzoic acid followed by subsequent conversion of the amio intermediate into 3-chloro-2,4,5-trifluorobenzoic acid.

  描述了一种改进的制备3-氯-2,4,5-三氟苯甲酸的过程，涉及将3,4,5,6-四氟-1,2-苯二甲酸二酯与取代胺反应，得到3-氨基-2,4,5-三氟苯甲酸，随后将氨基中间体转化为3-氯-2,4,5-三氟苯甲酸。
• A Safe, Economical Method for the Preparation of β-Oxo Esters
  作者：Ronald J. Clay、Thomas A. Collom、Gregory L. Karrick、James Wemple

  DOI：10.1055/s-1993-25849

  日期：——

  A high yield, economical method for preparation of ß-oxo esters has been developed involving the reaction of acid chlorides with potassium ethyl malonate using a magnesium chloride-triethylamine base system in either acetonitrile or ethyl acetate solvents. The method is suitable for the preparation of high purity ß-oxo esters in the laboratory and also in large scale production.

  我们开发了一种高产、经济的ß-氧代酯制备方法，即在乙腈或乙酸乙酯溶剂中，使用氯化镁-三乙胺碱体系，使酸氯化物与丙二酸乙酯钾发生反应。该方法适用于在实验室和大规模生产中制备高纯度ß-氧代酯。
• 德拉沙星及其中间体的制备方法
  申请人：北京沃邦医药科技有限公司

  公开号：CN108084161A

  公开（公告）日：2018-05-29

  本发明涉及一种抗菌药物德拉沙星及其中间体的制备方法，所述方法，步骤如下：(1)以3‑氯‑2,4,5‑氟苯甲酸(化合物1)为原料与氯化亚砜反应得到化合物2；(2)化合物2与N,N‑二甲氨基丙烯酸乙酯缩合得到化合物3；(3)化合物3与3，5‑二氟‑2，6‑二氨基吡啶进行取代得到化合物4；(4)化合物4经过缚酸剂环合得到化合物5；(5)化合物5与3‑羟基氮杂环丁烷盐酸盐反应生成化合物6；(6)化合物6经过水解得到化合物7；(7)化合物7与葡甲胺成盐得到德拉沙星。
• 一种西他沙星中间体的制备方法
  申请人：江西富祥药业股份有限公司

  公开号：CN109293513B

  公开（公告）日：2021-10-08

  本发明公开了一种西他沙星中间体的制备方法，包括：低价金属或过渡金属存在下，3‑氯‑2，4，5‑三氟苯甲酰氯与3‑溴‑2‑乙氧基丙烯酸乙酯反应，得到所述的西他沙星中间体。与现有技术相比，本发明的西他沙星中间体Ⅱ的制备方法，合成路线较为简捷，反应条件较为温和，后处理简单，能耗低，溶剂回收率高，同时采用原料和试剂价格便宜易得到。本发明提供的制备方法，收率均在96％以上，经过简单常规后处理，得到的产品纯度均在99％以上，适于工业化大量生产，具有较好的市场前景。