4-氯-3-碘苯甲酸 | 42860-04-8

• 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 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯-3-碘苯甲酸
• 中文别名: 3-碘-4-氯苯甲酸；4-氯-3-碘硝基苯
• 英文名称: 4-chloro-3-iodobenzoic acid
• CAS: 42860-04-8
• 化学式: C₇H₄ClIO₂
• mdl: MFCD00079732
• 分子量: 282.465
• InChiKey: SDRURVZKYHGDAP-UHFFFAOYSA-N

物化性质

• 熔点：
  222-224°C
• 沸点：
  371.7±27.0 °C(Predicted)
• 密度：
  2.077±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放在室温、干燥且密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Chloro-3-iodobenzoic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-Chloro-3-iodobenzoic acid
Ingredient name:
CAS number: 42860-04-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H4ClIO2
Molecular weight: 282.5

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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, 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：

  4-氯-3-碘苯甲酸 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙酸乙酯 为溶剂， 生成 4-氯-3-碘苄醇
  参考文献：
  名称：

  Indole derivatives as MCP-1 receptor antagonists

  摘要：

  化合物的化学式I，其中：R1为氢、卤素、甲基、乙基或甲氧基；R2为氢、卤素、甲基、乙基或甲氧基；R3为卤素基团、较低的烷基、较低的烯基、较低的炔基、烷氧基、三氟甲基、硝基、氰基、三氟甲氧基、C（O）R7，或S（O）nR7，其中n为0、1或2，R7为烷基；R4为卤素、三氟甲基、甲硫基、甲氧基、三氟甲氧基或较低的烷基、较低的烯基或较低的炔基，或COR8，其中R8为较低的烷基；R6为氢、卤素、较低的烷基、较低的烯基、较低的炔基或COR9，其中R9为较低的烷基；前提是当R1为氢、卤素或甲氧基时，R2为氢、卤素、甲基、乙基或甲氧基，R5和R6均为氢，且R3或R4中的一个不是卤素或三氟甲基；或其药学上可接受的盐或前药。这些化合物对于治疗炎症性疾病具有有用的活性，特别是在拮抗MCP-1介导的效应方面，在温血动物中，如人类。

  公开号：

  US06984657B1
• 作为产物：
  描述：

  对氯苯甲酸 在 sodium periodate 、 硫酸 、 potassium iodide 作用下， 反应 1.0h， 以84%的产率得到4-氯-3-碘苯甲酸
  参考文献：
  名称：

  I2/NaIO4 和 KI/NaIO4 碘化体系对浓硫酸中失活芳烃的氧化碘化

  摘要：

  用强亲电 I + 试剂对失活的芳烃进行单碘化或二碘化，这些试剂由 NaIO 4 和 I 2 或 KI 在浓 H 2 SO 4 中制备（至少 95% 重量）。通常使用稍微过量的深棕色碘化溶液（1.1/1.5 当量，对于硝基苯需要两个当量）。碘化在 25-30 °C 下进行，反应时间为 1-2 小时，使用芳香族碘化的“直接”或“反向”方法以 31-91% 的优化产率得到单碘化或二碘化纯产物。

  DOI：

  10.1055/s-2006-926374

文献信息

• [EN] HETEROCYCLIC MODULATORS OF LIPID SYNTHESIS AND COMBINATIONS THEREOF<br/>[FR] MODULATEURS HÉTÉROCYCLIQUES DE LA SYNTHÈSE DES LIPIDES ET COMBINAISONS EN CONTENANT
  申请人：3 V BIOSCIENCES INC

  公开号：WO2015095767A1

  公开（公告）日：2015-06-25

  Heterocyclic modulators of lipid synthesis are provided as well as pharmaceutically acceptable salts thereof; pharmaceutical compositions comprising such compounds; and methods of treating conditions characterized by disregulation of a fatty acid synthase pathway by the administration of such compounds and combinations of such compounds and other therapeutic agents.

  提供了杂环调节剂脂质合成以及其药用盐；包括这些化合物的药物组合物；以及通过给予这些化合物和其他治疗剂的组合来治疗脂肪酸合酶途径失调症状的方法。
• Fluoride anion-initiated bis-trifluoromethylation of phenyl aromatic carboxylates with (trifluoromethyl)trimethylsilane
  作者：Kenjiro Takahashi、Yusuke Ano、Naoto Chatani

  DOI：10.1039/d0cc04826g

  日期：——

  carboxylates with (trifluoromethyl)trimethylsilane (Me3SiCF3) that results in the formation of O-silyl-protected 2-aryl-1,1,1,3,3,3-hexafluoroisopropanols is reported. A phenoxide anion, generated during the trifluoromethylation of the phenyl carboxylate, also activates the Me3SiCF3, which permits a catalytic amount of the fluoride anion source to be used. Various functional groups, which can be used for further

  苯基芳香族羧酸盐与（三氟甲基）三甲基硅烷（Me 3 SiCF 3）的氟阴离子引发的反应是形成O-甲硅烷基保护的2-芳基-1,1,1,1,3,3,3-六氟异丙醇报告。在苯基羧酸酯的三氟甲基化过程中产生的酚盐阴离子也会活化Me 3 SiCF 3，从而允许使用催化量的氟化物阴离子源。在反应中可以容忍可用于进一步修饰的各种官能团。
• Aryl nitrogen-containing bicyclic compounds and methods of use
  申请人：Patel F. Vinod

  公开号：US20070054916A1

  公开（公告）日：2007-03-08

  The present invention comprises a new class of compounds useful for the prophylaxis and treatment of protein kinase mediated diseases, including inflammation, cancer and related conditions. The compounds have a general Formula I wherein A 1 , A 2 , A 3 , B, R 1 , R 2 , R 3 and R 4 are defined herein. Accordingly, the invention also comprises pharmaceutical compositions comprising the compounds of the invention, methods for the prophylaxis and treatment of kinase mediated diseases using the compounds and compositions of the invention, and intermediates and processes useful for the preparation of compounds of the invention.

  这项发明涉及一类新的化合物，用于预防和治疗蛋白激酶介导的疾病，包括炎症、癌症和相关疾病。这些化合物具有一般的化学式I，其中A1、A2、A3、B、R1、R2、R3和R4在此有定义。因此，该发明还涉及包括该发明的化合物的药物组合物，使用该发明的化合物和组合物预防和治疗激酶介导的疾病的方法，以及用于制备该发明的化合物的中间体和方法。
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• [EN] HETEROCYCLIC MODULATORS OF LIPID SYNTHESIS<br/>[FR] MODULATEURS HÉTÉROCYCLIQUES DE LA SYNTHÈSE DES LIPIDES
  申请人：3 V BIOSCIENCES INC

  公开号：WO2014008197A1

  公开（公告）日：2014-01-09

  Heterocyclic modulators of lipid synthesis are provided as well as pharmaceutically acceptable salts thereof; pharmaceutical compositions comprising such compounds; and methods of treating conditions characterized by disregulation of a fatty acid synthase pathway by the administration of such compounds.

  提供了异环调节脂质合成的调节剂及其药用盐；包括这些化合物的药物组合物；以及通过给予这些化合物来治疗由于脂肪酸合酶途径失调而表现出的疾病的方法。