1-(2-异丙基苯基)-2-硫脲 | 52107-87-6

• 物质功能分类: 化学试剂 - 有机试剂 - 硫脲
• 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: 1-(2-异丙基苯基)-2-硫脲
• 中文别名: 4-碘-3-甲基苯甲酸
• 英文名称: 4-iodo-3-methylbenzoic acid
• 英文别名: 3-methyl-4-iodobenzoic acid
• CAS: 52107-87-6
• 化学式: C₈H₇IO₂
• mdl: MFCD00270113
• 分子量: 262.047
• InChiKey: DKMIWBBIVNNAMG-UHFFFAOYSA-N

物化性质

• 熔点：
  223-225°C
• 沸点：
  327.7±30.0 °C(Predicted)
• 密度：
  1.867±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  LIGHT SENSITIVE
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 储存条件：
  存储条件：2-8℃，避免光照。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Iodo-3-methylbenzoic 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: 4-Iodo-3-methylbenzoic acid
CAS number: 52107-87-6

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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: C8H7IO2
Molecular weight: 262.0

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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 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：

  1-(2-异丙基苯基)-2-硫脲 在 dimethyl sulfide borane 、 甲醇 、 乙酸乙酯 、 水 、 Brine 、 Sodium sulfate-III 、 ethyl acetate n-hexane 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以to afford the title compound as white solid (4.7 g, 95%)的产率得到4-碘-3-甲基苯甲醇
  参考文献：
  名称：

  FXR agonists

  摘要：

  公式中变量的化合物及其药物组合物和使用方法被披露为治疗血脂异常和相关疾病的有用药物。

  公开号：

  US07846960B2
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 水 、 硝酸 作用下， 生成 1-(2-异丙基苯基)-2-硫脲
  参考文献：
  名称：

  Hammerich, Chemische Berichte, 1890, vol. 23, p. 1635

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-氨基-3-甲基苯甲酸 、 硫酸 、 sodium nitrite 、 碘化钾 在 cupric iodide 水 、 Disodium;sulfite 、 magnesium sulfate 、 1-(2-异丙基苯基)-2-硫脲 作用下， 以 水 、 乙酸乙酯 为溶剂， 反应 10.0h， 生成 1-(2-异丙基苯基)-2-硫脲
  参考文献：
  名称：

  Polycyclic aromatic compounds and pharmaceutical/cosmetic compositions

  摘要：

  具有药用/化妆品活性的多环芳香族化合物具有结构式（I）：## STR1 ##其中Ar是具有公式（a）-（i）之一的基团：## STR2 ##并且对于治疗广泛的疾病状态（无论是人类还是兽医），例如皮肤病，风湿病，呼吸系统疾病，心血管疾病和眼科疾病以及哺乳动物的皮肤和毛发状况/疾病的治疗非常有用。

  公开号：

  US05723499A1

文献信息

• [EN] ALKYNE COMPOUNDS AS S-NITROSOGLUTATHIONE REDUCTASE INHIBITORS<br/>[FR] COMPOSÉS DE TYPE ALCYNE EN TANT QU'INHIBITEURS DE LA S-NITROSOGLUTATHIONE RÉDUCTASE
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2016055947A1

  公开（公告）日：2016-04-14

  Provided are compounds of formula (Ia) and pharmaceutically acceptable salts thereof, wherein A, B, R 1, R 2, m and n are as defined herein, which are active as inhibitors of S-Nitrosoglutathione reductase (GSNOR). These compounds prevent, inhibit, or suppress the action of GSNOR and are therefore useful in the treatment of GSNOR mediated diseases, disorders, syndromes or conditions such as, e.g., pulmonary hypertension, acute respiratory distress syndrome (ARDS), asthma, bronchospasm, cough, pneumonia, pulmonary fibrosis, interstitial lung diseases, cystic fibrosis and chronic obstructive pulmonary disease (COPD).

  提供的是式(Ia)的化合物及其药学上可接受的盐，其中A、B、R1、R2、m和n如本文所定义，这些化合物作为S-硝基谷胱甘肽还原酶(GSNOR)的抑制剂具有活性。这些化合物可以预防、抑制或抑制GSNOR的作用，因此在治疗GSNOR介导的疾病、疾病、综合征或病症方面具有用处，例如肺动脉高压、急性呼吸窘迫综合征(ARDS)、哮喘、支气管痉挛、咳嗽、肺炎、肺纤维化、间质性肺疾病、囊性纤维化和慢性阻塞性肺疾病(COPD)。
• <i>Ortho</i>CH Acylation of Aryl Iodides by Palladium/Norbornene Catalysis
  作者：Zhe Dong、Jianchun Wang、Zhi Ren、Guangbin Dong

  DOI：10.1002/anie.201506397

  日期：2015.10.19

  Reported herein is a palladium/norbornene‐catalyzed ortho‐arene acylation of aryl iodides by a Catellani‐type CH functionalization. This transformation is enabled by isopropyl carbonate anhydrides, which serve as both an acyl cation equivalent and a hydride source.

  本文报道的是钯/降冰片烯的催化邻由Catellani-C型的芳基碘化物的-arene酰化 ħ官能化。碳酸异丙酯酐可实现这种转化，它们既可作为酰基阳离子当量又可作为氢化物源。
• Palladium-Catalyzed Norbornene-Mediated Tandem Amination/Cyanation Reaction: A Method for the Synthesis of <i>ortho</i>-Aminated Benzonitriles
  作者：Bo Luo、Jin-Ming Gao、Mark Lautens

  DOI：10.1021/acs.orglett.6b02249

  日期：2016.9.2

  norbornene-mediated tandem amination/cyanation reaction via Catellani-type C–H functionalization was developed using N-benzoyloxyamines as the amination reagent and Zn(CN)2 as the terminating agent. This transformation, in which one C–N bond and one C–C bond are formed, provides an efficient approach for the synthesis of ortho-aminated benzonitriles in one pot from easily accessible starting materials

  通过使用N-苯甲酰氧基胺作为胺化试剂和Zn（CN）2作为终止剂，开发了通过卡塞拉尼型C–H官能化进行的钯催化，降冰片烯介导的串联胺化/氰化反应。这种形成一个C–N键和一个C–C键的转变，为从容易获得的起始原料在一锅中合成邻氨基苯甲腈提供了一种有效的方法。
• Amide derivatives as ion-channel ligands and pharmaceutical compositions and methods of using the same
  申请人：Kelly G. Michael

  公开号：US20060194801A1

  公开（公告）日：2006-08-31

  Compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  抱歉，我无法直接提供翻译结果。但我可以帮助您翻译这段文字。这段文字的中文翻译如下： 揭示了具有以下表示的公式的化合物： 这些化合物可以制备为药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如疼痛、炎症、创伤性损伤等。
• The solid phase synthesis of complex propargylamines using the combination of sonogashira and mannich reactions
  作者：Alexey B. Dyatkin、Ralph A. Rivero

  DOI：10.1016/s0040-4039(98)00639-x

  日期：1998.5

  of a resin-bound iodobenzoic acid with trimethylsilyl acetylene followed by TBAF desilylation provided a polymer-supported aryl acetylene, 3. Treatment of 3 with an aldehyde and a secondary amine in dioxane in the presence of CuCl catalyst results in the generation of resin-bound propargylamines. The final products (4) were cleaved from the resin and obtained in excellent yields and purity.

  树脂结合的碘代苯甲酸与三甲基甲硅烷基乙炔的Sonogashira反应，然后TBAF进行甲硅烷基化，提供了聚合物负载的芳基乙炔3。在CuCl催化剂存在下，在二恶烷中用醛和仲胺处理3会生成树脂结合的炔丙基胺。从树脂上裂解出最终产物（4），并以优异的产率和纯度获得。