2,6-二氯苯甲酸甲酯 | 14920-87-7

• 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: 2,6-二氯苯甲酸甲酯
• 英文名称: methyl 2,6-dichlorobenzoate
• 英文别名: 2,6-dichlorobenzoic acid methyl ester
• CAS: 14920-87-7
• 化学式: C₈H₆Cl₂O₂
• mdl: MFCD01313701
• 分子量: 205.04
• InChiKey: HEYGSGDIWJDORA-UHFFFAOYSA-N

物化性质

• 熔点：
  25-30°C
• 沸点：
  136-138/15mm
• 密度：
  1.355±0.06 g/cm3(Predicted)
• 闪点：
  250°C
• 稳定性/保质期：
  在常温常压下稳定，应避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  常温下应密闭避光保存，并保持干燥通风。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: methyl 2,6-dichlorobenzoate
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: methyl 2,6-dichlorobenzoate
CAS number: 14920-87-7

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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: C8H6Cl2O2
Molecular weight: 205.0

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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 chloride.

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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：

  2,6-二氯苯甲酸甲酯 在 甲醇 、 sodium hydroxide 作用下， 以 水 为溶剂， 以98%的产率得到2-氯苯甲酸甲酯
  参考文献：
  名称：

  Gassmann, Joerg; Voss, Juergen, Zeitschrift fur Naturforschung, B: Chemical Sciences, 2008, vol. 63, # 11, p. 1291 - 1299

  摘要：

  DOI：
• 作为产物：
  描述：

  2,6-二氯苯甲基甲醚 在 氧气 作用下， 以 水 为溶剂， 反应 12.0h， 以71%的产率得到2,6-二氯苯甲酸甲酯
  参考文献：
  名称：

  Visible-light-induced selective aerobic oxidation of sp³ C–H bonds catalyzed by a heterogeneous AgI/BiVO₄ catalyst

  摘要：

  已经开发出一种高效的将sp³ C-H键氧化为酯和酮的方法，使用AgI/BiVO₄作为光催化剂，O₂作为氧化剂在水中进行。

  DOI：

  10.1039/c9gc03727f

文献信息

• Iodine Promoted Conversion of Esters to Nitriles and Ketones under Metal-Free Conditions
  作者：Jing Xiao、Fengzhe Guo、Yinfeng Li、Fangshao Li、Qiang Li、Zi-Long Tang

  DOI：10.1021/acs.joc.0c02794

  日期：2021.1.15

  We report a novel strategy to prepare valuable nitriles and ketones through the conversion of esters under metal-free conditions. By using the I2/PCl3 system, various substrates including aliphatic and aromatic esters could react with acetonitrile and arenes to afford the desired products in good to excellent yields. This method is compatible with a number of functional groups and provides a simple

  我们报告了一种通过在无金属条件下转化酯来制备有价值的腈和酮的新策略。通过使用I 2 / PCl 3系统，包括脂肪族和芳香族酯在内的各种底物可以与乙腈和芳烃反应，以良好或极好的收率提供所需的产物。该方法与许多官能团相容，并为腈化合物和芳基酮的合成提供了一种简单而实用的方法。
• Relative reactivity of methyl iodide to ethyl iodide in nucleophilic substitution reactions in acetonitrile and partial desolvation accompanying activation
  作者：Yasuhiko Kondo、Miyuki Urade、Yukari Yamanishi、Xinyu Chen

  DOI：10.1039/b203032m

  日期：——

  have been deduced on the basis of these classifications. A major factor determining the relative reactivity of methyl iodide to ethyl iodide in the substitution reaction of an anionic nucleophile having a single reaction site in acetonitrile (kMeI/kEtI) is suggested to be partial desolvation around the nucleophilic center on going from reactant to transition-state.

  通过检验涉及的经验相关性 激活 亲核取代的参数 甲基碘 和的 碘乙烷亲核试剂已经被分为三个系列：（1）具有两个等效反应位点的亲核试剂，（2）在对位具有氯原子的亲核试剂，和（3）具有单个反应位点的亲核试剂。伴随的三种类型的部分去溶剂化过程激活根据这些分类推论得出。决定相对活性的主要因素甲基碘 到 碘乙烷 在一个具有单个反应位点的阴离子亲核试剂的取代反应中 乙腈（k MeI / k EtI）建议是从反应物到过渡态时亲核中心周围的部分去溶剂化。
• Synthesis and Characterization of Acridinium Dyes for Photoredox Catalysis
  作者：Alexander White、Leifeng Wang、David Nicewicz

  DOI：10.1055/s-0037-1611744

  日期：2019.4

  platform for synthetic methods development. The prominent use of acridinium salts as a sustainable option for photoredox catalysts has driven the development of more robust and synthetically useful versions based on this scaffold. However, more complicated syntheses, increased cost, and limited commercial availability have hindered the adoption of these catalysts by the greater synthetic community. By

  光氧化还原催化是一个快速发展的合成方法开发平台。吖啶盐作为光氧化还原催化剂的可持续选择的突出使用推动了基于这种支架的更强大和合成有用的版本的开发。然而，更复杂的合成、增加的成本和有限的商业可用性阻碍了更大的合成社区采用这些催化剂。通过利用黄嘌呤盐直接转化为相应的吖啶盐作为关键转化，我们提出了迄今为止报道的最具合成用途的吖啶盐的高效且可扩展的制备方法。这种不同的策略也使制备一套新型吖啶染料成为可能，
• 2,6-二氯苯甲醇的一种合成方法
  申请人：扬州天辰精细化工有限公司

  公开号：CN108794297A

  公开（公告）日：2018-11-13

  2,6‑二氯苯甲醇的一种合成方法，涉及2,6‑二氯苯甲醇的化学合成技术领域。由于硼氢化锌的还原能力强，且反应温和，所以本发明采用无水乙醇作为反应溶剂，采用硼氢化锌为还原剂进行反应，在水中就能使原料完全还原成2,6‑二氯苯甲醇，反应结束直接萃取，产品纯度高，后处理简单。因此通过此方法能很有效的制得高品质的2,6‑二氯苯甲醇。
• 一种化合物及其在制备抗寄生虫病药物中的应 用
  申请人：清华大学

  公开号：CN103787966B

  公开（公告）日：2016-06-15

  本发明公开了一种化合物及其在制备抗寄生虫病药物中的应用。本发明公开了式（Ⅶ）所示的化合物；式（Ⅶ）中：L为O或者CH2；R1和R2中，一个为卤族元素，另一个为H。本发明提供的化合物属于喹诺酮类化合物，发明人研究发现其可以抑制疟原虫的NDH-2蛋白的活性，因此该化合物应该既能够在疟原虫生活史的无性生殖阶段减缓临床症状又能够作用于有性生殖阶段来阻断疾病传播，本发明对于疟原虫病的治疗具有重大价值。？式（Ⅶ）。

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