3-氯-2,2-二氯甲基丙酸 | 17831-70-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-氯-2,2-二氯甲基丙酸
• 中文别名: 3-氯-2,2-二(氯甲基)丙酸；3-氯-2,2-双(氯甲基/ l)丙酸
• 英文名称: 3-chloro-2,2-bis(chloromethyl)propanoic acid
• CAS: 17831-70-8
• 化学式: C₅H₇Cl₃O₂
• 分子量: 205.468
• InChiKey: RDRNKIGGASXJAX-UHFFFAOYSA-N

物化性质

• 熔点：
  40-42 °C
• 沸点：
  126-129 °C(Press: 30 Torr)
• 密度：
  1.468±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-2,2-bis(chloromethyl)propionic 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: 3-Chloro-2,2-bis(chloromethyl)propionic acid
CAS number: 17831-70-8

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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: C5H7Cl3O2
Molecular weight: 205.5

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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：

  3-氯-2,2-二氯甲基丙酸 在 四丁基溴化铵 sodium hydroxide 、 氯化亚砜 、 四丁基碘化铵 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 3-Chloromethyl-1-(3,5-dichloro-phenyl)-azetidine-3-carboxylic acid isopropyl ester
  参考文献：
  名称：

  3-（氯甲基）氮杂环丁烷-2-酮向氮杂环丁烷-3-羧酸酯的新型重排反应转化

  摘要：

  描述了3-（氯甲基）氮杂环丁烷-2-酮向氮杂环丁烷-3-羧酸酯的转化。容易获得的3-（氯甲基）氮杂环丁烷-2-酮在用醇盐处理后以高收率重排为氮杂环丁烷-3-羧酸酯。还确定了替代的开环-闭环程序。

  DOI：

  10.1016/s0040-4039(00)92310-4
• 作为产物：
  描述：

  季戊四醇 在 吡啶 、 氯化亚砜 、 硝酸 作用下， 生成 3-氯-2,2-二氯甲基丙酸
  参考文献：
  名称：

  3-（氯甲基）氮杂环丁烷-2-酮向氮杂环丁烷-3-羧酸酯的新型重排反应转化

  摘要：

  描述了3-（氯甲基）氮杂环丁烷-2-酮向氮杂环丁烷-3-羧酸酯的转化。容易获得的3-（氯甲基）氮杂环丁烷-2-酮在用醇盐处理后以高收率重排为氮杂环丁烷-3-羧酸酯。还确定了替代的开环-闭环程序。

  DOI：

  10.1016/s0040-4039(00)92310-4

文献信息

• Azetidines
  申请人：Dack Kevin Neil

  公开号：US20080280877A1

  公开（公告）日：2008-11-13

  The invention relates to EP2 antagonist azetidines of formula (I) wherein Ar, R 1 , X, and Z are as defined herein, to their use in medicine, particularly in the treatment of endometriosis and/or uterine fibroids, to intermediates useful in their synthesis, and to compositions containing them.

  这项发明涉及到式（I）的EP2拮抗剂氮杂环丁烷，其中Ar、R1、X和Z如本文所定义，其在医学上的应用，特别是在子宫内膜异位症和/或子宫肌瘤的治疗中的应用，以及其合成中有用的中间体，以及含有它们的组合物。
• Concise Synthesis of Novel 2,6-Diazaspiro[3.3]heptan-1-ones and Their Conversion into 2,6-Diazaspiro[3.3]heptanes
  作者：Michael Stocks、Daniel Hamza、Garry Pairaudeau、Jeffrey Stonehouse、Philip Thorne

  DOI：10.1055/s-2007-986649

  日期：2007.10

  A concise synthesis, amenable to library production of 2,6-diazaspiro[3.3]heptan-1-ones and their subsequent conversion into 2,6-diazaspiro[3.3]heptanes is reported.

  报告了一种简明的合成方法，适用于 2,6-二氮杂螺 [3.3] 庚烷-1-酮的文库生产，并随后将其转化为 2,6-二氮杂螺 [3.3] 庚烷。
• [EN] AZETIDINES AS EP2 ANTAGONISTS<br/>[FR] AZÉTIDINES
  申请人：PFIZER LTD

  公开号：WO2009063365A1

  公开（公告）日：2009-05-22

  The present invention relates to a class of EP2 antagonistazetidinesof general formula (I), wherein the variables and substituents are as defined herein,and especially to EP2 antagonist compounds, to their use in medicine, particularly in the treatment of endometriosis and/or uterine fibroids (leiomyomata)and to intermediates usefulin their synthesis and to compositions containing them.

  本发明涉及EP2拮抗剂的一类通用式(I)的氮杂环丁烷化合物，其中变量和取代基如本文所定义，特别是EP2拮抗剂化合物，以及它们在医学上的应用，特别是在治疗子宫内膜异位症和/或子宫肌瘤（平滑肌瘤）方面，以及在其合成中有用的中间体和含有它们的组合物。
• Auto Machine Learning Assisted Preparation of Carboxylic Acid by<scp>TEMPO‐Catalyzed</scp>Primary Alcohol Oxidation
  作者：Jia Qiu、Yougen Xu、Shimin Su、Yadong Gao、Peiyuan Yu、Zhixiong Ruan、Kuangbiao Liao

  DOI：10.1002/cjoc.202200555

  日期：2023.1.15

  experimentation (HTE). With the HTE data and 105 descriptors, a multi-label prediction was performed with AutoGluon (an open-source auto machine learning framework) and KNIME (an open-source data analytics platform). For the independent test of 240 reactions (a full matrix of 20 unseen alcohols and 12 conditions), AutoGluon with multi-label prediction for yield prediction (AGMP) gave excellent performance

  尽管醇氧化被认为是成熟的反应，但选择生产条件或预测未见醇的反应产率仍然是主要挑战。在此，公开了一种用于将伯醇催化氧化为相应羧酸的自动机器学习 (ML) 模型。使用高通量实验 (HTE) 生成了包含 3444 个数据的数据集，其中包含 282 种伯醇和 45 种条件。使用 HTE 数据和 105 个描述符，使用 AutoGluon（开源自动机器学习框架）和 KNIME（开源数据分析平台）执行多标签预测。对于 240 次反应的独立测试（20 种未见醇和 12 种条件的完整矩阵），AutoGluon 和用于产量预测的多标签预测 (AGMP) 表现出色。R 2为0.767，MAE为4.9%。该模型还表明，新生成的描述符（Y/N，反应反应性分类）是与产量预测最相关的描述符，为将 HTE 和 ML 集成到有机合成中提供了新的视角。
• Mooradian; Cloke, Journal of the American Chemical Society, 1945, vol. 67, p. 943
  作者：Mooradian、Cloke

  DOI：——

  日期：——

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