5-氯-2-碘苯酚 | 136808-72-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 5-氯-2-碘苯酚
• 中文别名: 2-碘-5-氯苯酚
• 英文名称: 5-chloro-2-iodophenol
• CAS: 136808-72-5
• 化学式: C₆H₄ClIO
• mdl: MFCD09753473
• 分子量: 254.455
• InChiKey: JIGSWDKRFQWANT-UHFFFAOYSA-N

物化性质

• 沸点：
  219℃
• 密度：
  2.087
• 闪点：
  86℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Chloro-2-iodophenol
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: 5-Chloro-2-iodophenol
CAS number: 136808-72-5

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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: C6H4ClIO
Molecular weight: 254.4

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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 Iodide.

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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：

  5-氯-2-碘苯酚 在 sodium tetrahydroborate 、 C₇₃H₉₈OP₂ 、 palladium diacetate 、 potassium carbonate 、 caesium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 49.0h， 生成 (S)-(7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanol
  参考文献：
  名称：

  Pd-Catalyzed Asymmetric Intramolecular Aryl C–O Bond Formation with SDP(O) Ligand: Enantioselective Synthesis of (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanols

  摘要：

  Employing a chiral spirodiphosphine monoxide ligand with 1,1'-spirobiindane backbone (SDP(O)), a desymmetrization strategy of Pd-catalyzed intramolecular asymmetric aryl C-O coupling of 2-(2-halophenoxy)propane-1,3-diols, was developed. The SDP(O) ligand shows much better results than its SDP counterpart. The protocol provides an efficient and highly enantioselective method for the synthesis of 2-hydroxymethyl-1,4-benzodioxanes. Density functional theory studies provide a model that accounts for the origin of the enantioselectivity.

  DOI：

  10.1021/ol5036613
• 作为产物：
  描述：

  5-氯-2-碘苯胺 在 硫酸 作用下， 生成 5-氯-2-碘苯酚
  参考文献：
  名称：

  van de Lande, Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109

  摘要：

  DOI：

文献信息

• [EN] (2-((2-ALKOXY) -PHENYL) -CYCLOPENT-1-ENYL) AROMATIC CARBO AND HETEROCYCLIC ACID AND DERIVATIVES<br/>[FR] ACIDE (2-((2-ALCOXY) -PHENYL) -CYCLOPENT-1-ENYL) AROMATIQUE CARBOCYCLIQUE AND HETEROCYCLIQUE ET SES DERIVES
  申请人：GLAXO GROUP LTD

  公开号：WO2003084917A1

  公开（公告）日：2003-10-16

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: (I) wherein A, R1 , R2 , Rx , R8 , R9 and n are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  式(I)或其药学上可接受的衍生物的化合物：其中A、R1、R2、Rx、R8、R9和n如规范中所定义，一种制备这种化合物的方法，包括这种化合物的药物组合物以及这种化合物在医学上的用途。
• Pd-Catalyzed <i>ipso</i>,<i>meta</i>-Dimethylation of <i>ortho</i>-Substituted Iodoarenes via a Base-Controlled C–H Activation Cascade with Dimethyl Carbonate as the Methyl Source
  作者：Zhuo Wu、Feng Wei、Bin Wan、Yanghui Zhang

  DOI：10.1021/jacs.0c13057

  日期：2021.3.31

  the ipso- and meta-positions of the iodo group, which represents a novel strategy for meta-C–H methylation. With KOAc as the base, subsequent oxidative C(sp3)–H/C(sp3)–H coupling occurs; in this case, the overall transformation achieves triple C–H activation to form three new C–C bonds. These reactions allow expedient access to 2,6-dimethylated phenols, 2,3-dihydrobenzofurans, and indanes, which are ubiquitous

  甲基可以对有机分子的药理特性产生深远的影响。因此，开发甲基化方法和甲基化试剂在药物化学中是必不可少的。我们报告了使用碳酸二甲酯作为甲基源的邻位取代碘芳烃的钯催化二甲基化反应。在K的存在2 CO 3作为碱，iodoarenes是在二甲基化本位以及-元的碘基团，它代表一种新颖的策略的位上的元-C-H甲基化。以 KOAc 为碱，随后的氧化 C(sp 3 )–H/C(sp 3)–H 耦合发生；在这种情况下，整体转化实现了三重 C-H 激活，形成三个新的 C-C 键。这些反应可以方便地获得 2,6-二甲基苯酚、2,3-二氢苯并呋喃和茚满，它们是普遍存在的结构基序和生物和药理活性化合物的基本合成中间体。
• [EN] PYRAZOLOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS PYRAZOLOPYRIMIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018122212A1

  公开（公告）日：2018-07-05

  Compounds of Formula (IA), or a pharmaceutically acceptable salt thereof, and methods of use as Janus kinase inhibitors are described herein.

  化合物的结构式（IA），或其药用可接受的盐，以及作为Janus激酶抑制剂的使用方法在此处描述。
• [EN] CYCLOHEXENE COMPOUNDS<br/>[FR] CYCLOHEXENES
  申请人：GLAXO GROUP LTD

  公开号：WO2005037794A1

  公开（公告）日：2005-04-28

  Formula (I) wherein A, B, Z, R1, R2a , R2b, R8, R9 and Rx are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  其中A、B、Z、R1、R2a、R2b、R8、R9和Rx如规范中定义的公式（I），一种制备这类化合物的方法，包括这类化合物的药物组合物以及这类化合物在医学上的用途。
• Syk 억제제
  申请人：GILEAD SCIENCES, INC. 길리애드 사이언시즈, 인코포레이티드(519990290219)

  公开号：KR20160037198A

  公开（公告）日：2016-04-05

  본 개시내용은 Syk 억제제인 화합물, 및 암 및 염증성 상태를 비롯한 다양한 질환 상태의 치료에서의 그의 용도에 관한 것이다. 특정한 실시양태에서, 화합물의 구조는 하기 화학식 I로 주어진다. 003c#화학식 I003e# 상기 식에서, X, X, X, R, R, R, R, 및 Y는 본원에 기재된 바와 같다. 본 개시내용은 화학식 I의 화합물 또는 그의 제약상 허용되는 염을 포함하는 제약 조성물, 및 Syk에 의해 매개되는 상태를 치료하기 위해 이들 화합물 및 조성물을 사용하는 방법을 추가로 제공한다.

  This text appears to be a scientific or technical document discussing the therapeutic uses of a compound called Syk inhibitor in the treatment of various conditions including cancer and inflammatory diseases. It also mentions the chemical structure of the compound given by the chemical formula I. In the formula, X, X, X, R, R, R, R, and Y are as described in the specification. The document further provides methods for using these compounds and compositions containing compounds or salts thereof of the chemical formula I to treat conditions mediated by Syk.