3-碘-4-氟苯甲酸 | 403-18-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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: 3-碘-4-氟苯甲酸
• 英文名称: 4-fluoro-3-iodobenzoic acid
• CAS: 403-18-9
• 化学式: C₇H₄FIO₂
• mdl: MFCD03788556
• 分子量: 266.01
• InChiKey: IKSOHJRYPQRTLQ-UHFFFAOYSA-N

物化性质

• 熔点：
  176.6-177
• 沸点：
  339℃
• 密度：
  2.074
• 闪点：
  159℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 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：
  3

安全信息

• 危险品标志：
  Xi,T
• 安全说明：
  S45
• 危险类别码：
  R25
• 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
4-Fluoro-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-Fluoro-3-iodobenzoic acid
Ingredient name:
CAS number: 403-18-9

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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: C7H4FIO2
Molecular weight: 266

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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 fluoride, 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：

  3-碘-4-氟苯甲酸 在 三甲基氯硅烷 、 草酰氯 、 1,2-二溴乙烷 、 三乙胺 、 N,N-二甲基甲酰胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 lithium chloride 、 cobalt(II) chloride 、 锌 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 96.5h， 生成 2,3,5,6-tetrafluorophenyl 4-fluoro-3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannyl]benzoate
  参考文献：
  名称：

  Development and Preliminary Evaluation of TFIB, a New Bimodal Prosthetic Group for Bioactive Molecule Labeling

  摘要：

  The new readily available prosthetic group, tetrafluorophenyl 4-fluoro-3-iodobenzoate (TFIB), designed for both molecular imaging and targeted radionuclide therapy purposes was radiolabeled either with fluorine or iodine radionuclides with excellent radiochemical yields and purities. These radiolabeled tags were conjugated to N,N-diethylethylenediamine to give melanin-targeting radiotracers [ (125) I]9 and [ (18) F]9, which were successfully evaluated by PET and gamma scintigraphic imaging in B16F0 pigmented melanoma-bearing C57BL/6J mice. Then, radiolabeled [ (125) I]/[ (18) F]TFIB was used to tag tumor-targeting peptides (i.e., PEG3[c(RGDyK)]2 and NDP-MSH targeting αvβ3 integrin and MC1R receptors, respectively) in mild conditions and with good radiochemical yields (47-83% d.c.) and purities (>99%). The resulting radiolabeled peptides were assessed both in vitro and by PET imaging in animal models.

  DOI：

  10.1021/ml500423v
• 作为产物：
  描述：

  对氟苯甲酸 在 硫酸 、 碘 、 fluorine 作用下， 以 1,1,2-三氯三氟乙烷（CFC-113） 为溶剂， 以58.5%的产率得到3-碘-4-氟苯甲酸
  参考文献：
  名称：

  元素氟。第4部分。元素氟在芳族化合物卤化中的用途

  摘要：

  已经开发出用于直接碘化苯类化合物的新方法。将芳族底物简单地与碘和硫酸混合，悬浮在惰性介质中，例如1,1,2-三氯三氟乙烷（CF 2 CICFCl 2）或全氟化碳，并使元素氟在室温下通过该系统。即使使用某些失活的系统（例如硝基苯），也可能发生向碘代芳烃产品的高转化。使用类似的方法可以生产出功能强大的溴化系统。

  DOI：

  10.1039/p19960001659

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。
• [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。
• SULFIDE ALKYL COMPOUNDS FOR HBV TREATMENT
  申请人：NOVIRA THERAPEUTICS, INC.

  公开号：US20160151375A1

  公开（公告）日：2016-06-02

  The present invention includes a method of inhibiting, suppressing or preventing HBV infection in an individual in need thereof, comprising administering to the individual a therapeutically effective amount of at least one compound of the invention.

  本发明涉及一种抑制、抑制或预防HBV感染的方法，包括向需要的个体施用本发明中至少一种化合物的治疗有效量。
• [EN] HEPATITIS B CAPSID ASSEMBLY MODULATORS<br/>[FR] MODULATEURS DE L'ASSEMBLAGE DE LA CAPSIDE DE L'HÉPATITE B
  申请人：VENATORX PHARMACEUTICALS INC

  公开号：WO2019118358A1

  公开（公告）日：2019-06-20

  Described herein are hepatitis B capsid assembly modulators and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of hepatitis B.

  本文描述了乙型肝炎壳蛋白组装调节剂和含有该化合物的药物组合物。这些化合物和组合物对于治疗乙型肝炎是有用的。
• Halogenation reactions
  申请人：BNFL Fluorochemicals Ltd

  公开号：US05734073A1

  公开（公告）日：1998-03-31

  A method of halogenating an aromatic compound which comprises the steps of reacting an halogenating agent with the aromatic compound in the presence of fluorine and an acid, wherein the halogenating agent is at least one of an iodinating agent, a brominating agent and an chlorinating agent.

  一种芳香化合物卤代化的方法，包括以下步骤：在氟和酸的存在下，将卤代化剂与芳香化合物反应，其中卤代化剂至少是碘化剂、溴化剂和氯化剂中的一种。