4-氯-3H-1-异苯并呋喃酮 | 52010-22-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异香豆素
• 中文名称: 4-氯-3H-1-异苯并呋喃酮
• 英文名称: 4-chlorophthalide
• 英文别名: 4-chloroisobenzofuran-1(3H)-one；4-chloro-3H-2-benzofuran-1-one
• CAS: 52010-22-7
• 化学式: C₈H₅ClO₂
• mdl: MFCD01718133
• 分子量: 168.579
• InChiKey: PLBDNGRGWFOSCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• 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

• 海关编码：
  2932209090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chlorophthalide
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: 4-Chlorophthalide
CAS number: 52010-22-7

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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: C8H5ClO2
Molecular weight: 168.6

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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：

  4-氯-3H-1-异苯并呋喃酮 在 苯硅烷 、 potassium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以82%的产率得到(3-chloro-1,2-phenylene)dimethanol
  参考文献：
  名称：

  硅烷促进碱催化还原异苯并呋喃-1（3H）-酮合成1,2-苯二甲醇

  摘要：

  摘要通过碱促进异苯并呋喃-1（3H）-酮和γ-内酯的还原反应，开发了一种有效的方法来制备取代的1,2-苯二甲醇和脂肪族的1,4-二醇，它们是有机合成中的重要中间体。与硅烷在温和的条件下。与使用化学计算量的金属氢化物和烷基还原剂的传统方法相比，本方法避免了使用敏感试剂，并且操作简单并且可以耐受多种官能团。

  DOI：

  10.1016/j.cclet.2018.11.025
• 作为产物：
  描述：

  3-氯-邻-二甲苯 在 potassium permanganate 、 锂硼氢 、 十六烷基三甲基溴化铵 、 乙酸酐 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 25.0h， 生成 4-氯-3H-1-异苯并呋喃酮
  参考文献：
  名称：

  The regioselectivity of metal hydride reductions of 3-substituted phthalic anhydrides

  摘要：

  DOI：

  10.1021/jo00377a023

文献信息

• BENZENESULFONAMIDE COMPOUNDS AND THEIR USE AS THERAPEUTIC AGENTS
  申请人：Xenon Pharmaceuticals Inc.

  公开号：US20180162868A1

  公开（公告）日：2018-06-14

  This invention is directed to benzenesulfonamide compounds, as stereoisomers, enantiomers, tautomers thereof or mixtures thereof; or pharmaceutically acceptable salts, solvates or prodrugs thereof, for the treatment of diseases or conditions associated with voltage-gated sodium channels, such as epilepsy and/or epileptic seizure disorders.

  这项发明涉及苯磺酰胺化合物，作为其立体异构体、对映异构体、互变异构体或它们的混合物；或其药学上可接受的盐、溶剂合物或前药，用于治疗与电压门控钠通道相关的疾病或症状，如癫痫和/或癫痫发作障碍。
• PHTHALAZINONE DERIVATIVES
  申请人：MENEAR Keith Allan

  公开号：US20090192156A1

  公开（公告）日：2009-07-30

  A compound of the formula (I): wherein: A and B together represent an optionally substituted, fused aromatic ring; X and Y are selected from CH and CH, CF and CH, CH and CF and N and CH respectively; R C is selected from H, C 1-4 alkyl; and R 1 is selected from C 1-7 alkyl, C 3-20 heterocyclyl and C 5-20 aryl, which groups are optionally substituted; or R C and R 1 together with the carbon and oxygen atoms to which they are attached form a spiro-C 5-7 oxygen-containing heterocyclic group, which is optionally substituted or fused to a C 5-7 aromatic ring.

  其中： A和B一起代表一个可选取代的融合芳香环；X和Y分别从CH和CH、CF和CH、CH和CF以及N和CH中选择；RC从H、C1-4烷基中选择；R1从C1-7烷基、C3-20杂环烷基和C5-20芳基中选择，这些基团可选取代；或者RC和R1与它们连接的碳和氧原子一起形成一个可选取代或与C5-7芳香环融合的螺环C5-7含氧杂环基。
• Chiral Bicyclic Imidazole‐Catalyzed Acylative Dynamic Kinetic Resolution for the Synthesis of Chiral Phthalidyl Esters
  作者：Muxing Zhou、Tatiana Gridneva、Zhenfeng Zhang、Ende He、Yangang Liu、Wanbin Zhang

  DOI：10.1002/anie.202012445

  日期：2021.1.18

  Utilizing a chiral bicyclic imidazole organocatalyst and adopting a continuous injection process, an alternative route has been developed for the efficient synthesis of chiral phthalidyl ester prodrugs via dynamic kinetic resolution of 3‐hydroxyphthalides through enantioselective acylation (up to 99 % ee). The computational studies suggest a general base catalytic mechanism differing from the widely

  利用手性双环咪唑有机催化剂并采用连续注射工艺，已开发出另一种途径，可通过对映选择性酰化作用（3-99％ee）动态动力学拆分3-羟基邻苯二酚来有效合成手性邻苯二甲酸酯基前药。计算研究表明，一般的基础催化机理不同于广泛接受的亲核催化机理。关键过渡态的结构分析表明，催化剂与底物之间的CH-π相互作用而不是先前考虑的阳离子/π-π相互作用是引起观察到的立体控制的主要因素。
• 1,3-Dihydro-3-(2-hydroxy-, 2-bromo- or 2-chloroethyl)-2H-isoindol-1-one
  申请人：American Home Products Corporation

  公开号：US04244966A1

  公开（公告）日：1981-01-13

  Derivatives of 1,3-dihydro-3-(2-hydroxyethyl) -2H-isoindol-1-one are disclosed. The derivatives are useful for treating ulcers in a mammal and for preventing or decreasing the secretion or availability of excessive amounts of gastric or hydrochloric acid in a mammal suffering from hyperchlorhydria and/or associated conditions.

  1,3-二氢-3-(2-羟乙基)-2H-异吲哚酮的衍生物已被披露。这些衍生物对于治疗哺乳动物的溃疡以及预防或减少患有高胃酸或/和相关症状的哺乳动物体内分泌或可用的过量胃酸或盐酸的作用是有用的。
• Method of making halophthalic acids and halophthalic anhydrides
  申请人：Colborn Edgar Robert

  公开号：US20060004223A1

  公开（公告）日：2006-01-05

  A method of preparing a halophthalic acid is disclosed which comprises the steps of contacting in a liquid phase reaction mixture at least one halogen-substituted ortho-xylene with oxygen and acetic acid at a temperature in a range between about 120° C. and about 220° C. in the presence of a catalyst system yielding a product mixture comprising less than 10 percent halogen-substituted ortho-xylene starting material, a halophthalic acid product, and less than about 10,000 ppm halobenzoic acid and less than about 1000 ppm halophthalide by-products based on a total amount of halophthalic acid present in the product mixture. In addition a method for the preparation of halophthalic anhydride is also disclosed.

  揭示了一种制备卤苯二甲酸的方法，包括以下步骤：在液相反应混合物中，将至少一种卤代邻二甲苯与氧气和乙酸在温度在约120°C至约220°C范围内接触，在催化剂系统的存在下产生产物混合物，其中包括少于10%的卤代邻二甲苯起始物，卤苯二甲酸产物，以及基于产物混合物中存在的卤苯二甲酸总量少于约10,000 ppm的卤苯甲酸和少于约1000 ppm的卤苯二甲酮副产物。此外还揭示了一种制备卤苯二甲酸酐的方法。