3-氯吡啶-2-硫醇 | 5897-94-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-氯吡啶-2-硫醇
• 英文名称: 3-chloro-2-pyridinethiol
• 英文别名: 3-chloropyridine-2-thiol；3-Chlor-2-mercapto-pyridin；3-Chloro-2-mercapto-pyridine；3-chloro-2-thiopyridine；3-chloro-1H-pyridine-2-thione
• CAS: 5897-94-9
• 化学式: C₅H₄ClNS
• mdl: MFCD00661364
• 分子量: 145.612
• InChiKey: YZJSKNMPZQWOMW-UHFFFAOYSA-N

物化性质

• 熔点：
  198～200℃
• 沸点：
  202.8±50.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  8
• 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：
  44.1
• 氢给体数：
  1
• 氢受体数：
  1

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloropyridine-2-thiol
Synonyms: 3-Chloro-2-mercaptopyridine

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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: 3-Chloropyridine-2-thiol
CAS number: 5897-94-9

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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: C5H4ClNS
Molecular weight: 145.6

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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, nitrogen oxides, hydrogen chloride, sulfur oxides.

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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-氯吡啶-2-硫醇 生成 3-Chloro-2-[(1-methylimidazol-4-yl)methylsulfanyl]pyridine
  参考文献：
  名称：

  HUFF, J. R.;SAARI, W. S.;BALDWIN, J. J.

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-二氯吡啶 在 硫脲 作用下， 以 乙醇 为溶剂， 反应 48.0h， 生成 3-氯吡啶-2-硫醇
  参考文献：
  名称：

  2-吡啶基硫五氟化物的合成与表征

  摘要：

  当前在目标杂环化合物合成过程中制备SF 5取代的杂环的方法要求使用SF 5官能化的芳基或炔试剂或SF 5 Cl作为SF 5 官能团的来源。在这里，我们报告说，用KF / Cl 2 / MeCN系统对2,2'-二吡啶基二硫化物进行过量的氧化氟化会导致形成十三种新的2-吡啶基硫氯四氟化物（2-SF 4 Cl-吡啶）。发现这些分子通过用氟化银（I）处理进一步进行氯-氟交换反应，从而可以立即使用一系列十种新的取代的2-吡啶基五氟化硫（2-SF 5-吡啶）。这是现有杂环硫官能团转化为制备SF 5取代杂环的第一个制备简单且易于扩展的例子。

  DOI：

  10.1002/anie.201409990

文献信息

• [EN] PYRAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH<br/>[FR] DÉRIVÉS DE PYRAZOLE UTILES COMME INHIBITEURS DE FAAH
  申请人：MERCK & CO INC

  公开号：WO2009151991A1

  公开（公告）日：2009-12-17

  The present invention is directed to certain imidazole derivatives which are useful as inhibitors of Fatty Acid Amide Hydrolase (FAAH). The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including osteoarthritis, rheumatoid arthritis, diabetic neuropathy, postherpetic neuralgia, skeletomuscular pain, and fibromyalgia, as well as acute pain, migraine, sleep disorder, Alzheimer disease, and Parkinson's disease

  本发明涉及某些咪唑衍生物，其可用作脂肪酰胺水解酶（FAAH）的抑制剂。该发明还涉及包含这些化合物作为活性成分的药物配方，以及这些化合物及其配方在治疗某些疾病中的使用，包括骨关节炎、类风湿性关节炎、糖尿病神经病变、带状疱疹后神经痛、骨骼肌肉疼痛和纤维肌痛，以及急性疼痛、偏头痛、睡眠障碍、阿尔茨海默病和帕金森病。
• Grignard-Reagent-Promoted Desulfonylation/Intramolecular Coupling for the Synthesis of 2-(1-Fluorovinyl)pyridines
  作者：Lei Kang、Jinlong Zhang、Huameng Yang、Jinlong Qian、Gaoxi Jiang

  DOI：10.1021/acs.orglett.0c03521

  日期：2020.11.20

  available α-fluoro-α,β-unsaturated-(2-pyridyl)sulfones was realized that provided a series of polysubstituted 2-(1-fluorovinyl)pyridines in good yields. The intrinsic coordination between pyridine and Mg(II) along with the “negative fluorine effect” of the substrates should play the key role for the smooth transformation in the absence of transition-metal catalysts.

  实现了涉及格氏试剂促进的脱硫反应/分子内偶联的易于获得的α-氟代-α，β-不饱和-（2-吡啶基）砜的新方法，该方法提供了一系列良好的多取代2-（1-氟乙烯基）吡啶产量。在没有过渡金属催化剂的情况下，吡啶和Mg（II）之间的固有配位以及底物的“负氟效应”对平稳转化起着关键作用。
• [EN] NOVEL PYRIDINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE PYRIDINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014029722A1

  公开（公告）日：2014-02-27

  The invention relates to a compound of formula (I) wherein A1, A2 and R1 to R6 are defined as in the description and in the claims. The compound of formula (I) can be used as a medicament.

  该发明涉及一种化合物，其化学式为（I），其中A1、A2和R1至R6的定义如描述和权利要求书中所述。该化合物的化学式（I）可用作药物。
• 2-[2-Pyridinyloxy(thio or amino)methyl]-1H-imidazoles and derivatives
  申请人：Merck & Co., Inc.

  公开号：US04506074A1

  公开（公告）日：1985-03-19

  2-[2-Pyridinyloxy(thio or amino)methyl]-1H-imidazoles and derivatives and acid addition salts thereof generally are selective .alpha..sub.2 -adrenergic receptor antagonists and .alpha..sub.1 -adrenergic receptor agonists and thereby useful as antidepressants and nasal decongestants.

  2-[2-吡啶氧(硫或氨基)甲基]-1H-咪唑及其衍生物和酸盐通常是选择性α2-肾上腺素受体拮抗剂和α1-肾上腺素受体激动剂，因此可用作抗抑郁药和鼻塞通药。
• The Effect of Pyridine-2-thiolate Ligands on the Reactivity of Tungsten Complexes toward Oxidation and Acetylene Insertion
  作者：Riccardo Bondi、Miljan Z. Ćorović、Michael Buchsteiner、Carina Vidovič、Ferdinand Belaj、Nadia C. Mösch-Zanetti

  DOI：10.1021/acs.organomet.1c00472

  日期：2021.11.8

  reported intramolecular nucleophilic attack on acetylene followed by the formation of acetylene inserted complexes. Here, we demonstrate that only the combination of high steric demand and electron-withdrawing features prevents acetylene insertion. Nevertheless, although variable synthetic approaches are necessary for their synthesis, tungsten acetylene complexes can be stabilized predictably with a

  旨在加深我们对钨乙炔（C 2 H 2) 化学，关于钨酶乙炔水合酶，在这里我们探索了一系列钨乙炔配合物的结构和反应性，这些配合物用吡啶-2-硫醇配体稳定，特征为+II 和+IV 氧化态的钨。通过在空间和电子特性方面改变吡啶-2-硫醇部分的取代，我们检查了先前报道的对乙炔的分子内亲核攻击的细节和限制，然后形成乙炔插入的复合物。在这里，我们证明只有高空间位阻和吸电子特征的结合才能防止乙炔插入。尽管如此，虽然合成方法需要可变合成方法，