2-氯-1,3-噻唑-5-甲醛 | 95453-58-0

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-氯-1,3-噻唑-5-甲醛
• 中文别名: 二氯[1,1-双(二叔丁基膦)二茂铁钯
• 英文名称: 2-chlorothiazole-5-carbaldehyde
• 英文别名: 2-chloro-1,3-thiazole-5-carbaldehyde
• CAS: 95453-58-0
• 化学式: C₄H₂ClNOS
• mdl: MFCD01568717
• 分子量: 147.585
• InChiKey: PKCBQQXHFIDIIG-UHFFFAOYSA-N

物化性质

• 熔点：
  85-88°C
• 沸点：
  278.6±32.0 °C(Predicted)
• 密度：
  1.541±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  8
• 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：
  58.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• WGK Germany：
  3
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H317,H319
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Chloro-1,3-thiazole-5-carbaldehyde
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.
2-Chloro-1,3-thiazole-5-carbaldehyde
Ingredient name:
CAS number: 95453-58-0

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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: C4H2ClNOS
Molecular weight: 147.6

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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：

  2-氯-1,3-噻唑-5-甲醛 在 sodium tetrahydroborate 、 水 、 氯化铵 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以82%的产率得到2-氯-5-羟基甲基噻唑
  参考文献：
  名称：

  WO2007/2181

  摘要：

  公开号：
• 作为产物：
  描述：

  2-氯噻唑 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 Petroleum ether 为溶剂， 以62%的产率得到2-氯-1,3-噻唑-5-甲醛
  参考文献：
  名称：

  Dehydroamino acids

  摘要：

  式1和1-1的化合物， 其中R1是氢，羟基，氨基或卤素，R2是氢，羟基或卤素，R3是氢（式1）或R1是氢，R2和R3连同连接它们的乙烯基团形成苯基，吡咯，吡咯烯，氧代吡咯烯，吡唑，三唑或咪唑（式1-1），A是 R4R5是氢，甲基，乙基或卤素，但R4R5不能同时为氢；和 1）B是氢或低碳烷基；或 2）B是 R6R7R8和R9独立地是氢，羟基，氨基磺酰基，卤素，低烷氧基，氰基，氨基，低烷基，低烷基氨基或硝基； 或3）B是 R10是氢，羟基，卤素或低碳烷基，C是具有0到3个异原子的五元或六元环，这些异原子选自氮，氧和硫，该环可以未取代或单取代或双取代为低烷基，环烷基，氨基或取代氨基； 4）B是 X和Y独立地是亚甲基或氮；或 5）B是 至少T，U，V或W中的一个是氮，任何是碳的T，U，V或W可以被低烷基，低烷基氨基，低烷氧基，羟基，氨基磺酰基，卤素，氰基，氨基或硝基取代；或 6）B是 Y是碳或氮； 或 7）B是具有1到3个异原子的氮，氧和硫中选择的五元芳香环，该环可以未取代或单取代或双取代为低烷基，环烷基，三氟低烷基，氨基，卤素，取代氨基，或该环可以与含有0到3个异原子的五元或六元芳香环融合，这些异原子选自氮，氧和硫；及其药学上可接受的盐，相关的前药，药物组合物和治疗方法，这些化合物对治疗牛皮癣有用。

  公开号：

  US20020161237A1

文献信息

• Anti-infective agents
  申请人：——

  公开号：US20040087577A1

  公开（公告）日：2004-05-06

  Compounds having the formula 1 are hepatitis C (HCV) polymerase inhibitors. Also disclosed are a composition and method for inhibiting hepatitis C (HCV) polymerase, processes for making the compounds, and synthetic intermediates employed in the processes.

  具有公式1的化合物是丙型肝炎（HCV）聚合酶抑制剂。还公开了一种用于抑制丙型肝炎（HCV）聚合酶的组成和方法，用于制造这些化合物的过程，以及在这些过程中使用的合成中间体。
• [EN] 6, 7 -DIHYDRO- 5H- PYRROLO [3, 4-D] PYRIMIDIN-4-YL] -QUINOLIN-3 -YLAMINE COMPOUNDS USEFUL AS FAAH MODULATORS AND USES THEREOF<br/>[FR] COMPOSÉS 6, 7 -DIHYDRO- 5H- PYRROLO [3, 4-D] PYRIMIDIN-4-YL] -QUINOLIN-3 -YLAMINE S'UTILISANT COMME MODULATEURS DE LA FAAH ET UTILISATIONS DESDITS COMPOSÉS
  申请人：RENOVIS INC

  公开号：WO2010059610A1

  公开（公告）日：2010-05-27

  Compounds are disclosed that have formula I: where A, B, L1, W, Y, R1, and R3 are as defined herein. The compounds and pharmaceutical compositions thereof are useful for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non- limiting example, pain, anxiety, depression, inflammation, cognitive disorders, weight and eating disorders, Parkinson's disease, Alzheimer's disease, spasticity, addiction, glaucoma, and others.

  揭示了具有化学式I的化合物：其中A、B、L1、W、Y、R1和R3如本文所定义。这些化合物及其药物组成物对于哺乳动物包括人类的各种疾病的预防和治疗是有用的，包括但不限于疼痛、焦虑、抑郁、炎症、认知障碍、体重和进食障碍、帕金森病、阿尔茨海默病、痉挛、成瘾、青光眼等。
• [EN] MALONONITRILE COMPOUND AS PESTICIDES<br/>[FR] COMPOSES DE MALONONITRILE UTILISABLES COMME PESTICIDES
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2005068432A1

  公开（公告）日：2005-07-28

  The present invention provides a malononitrile compound represented by the formula (I): wherein any one of X1, X2, X3 and X4 is CR100, wherein R100 is a group represented by the formula: the other three of X1, X2, X3 and X4 each represent nitrogen or CR5, provided that 1 to 3 of X1, X2, X3 and X4 represent nitrogen, and Z represents oxygen, sulfur or NR6, which has pest-controlling activity.

  本发明提供了一种由式(I)表示的马隆二腈化合物：其中X1、X2、X3和X4中的任意一个是CR100，其中R100是由式表示的基团：X1、X2、X3和X4中的另外三个分别表示氮或CR5，前提是X1、X2、X3和X4中的1至3个表示氮，Z表示氧、硫或NR6，具有杀虫活性。
• [EN] SPIROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS SPIROCYCLIQUES
  申请人：MERCK SHARP & DOHME

  公开号：WO2012009217A1

  公开（公告）日：2012-01-19

  Described herein are compounds of formula (I) (Formula (I)). The compounds of formula (I) act as DGAT1 inhibitors and can be useful in preventing, treating or acting as a remedial agent for hyperlipidemia, diabetes mellitus and obesity.

  本文描述了式（I）（化学式（I））的化合物。式（I）的化合物作为DGAT1抑制剂，可用于预防、治疗或作为高脂血症、糖尿病和肥胖的疗效剂。
• [EN] HERBICIDAL THIAZOLE COMPOUNDS<br/>[FR] COMPOSÉS DE THIAZOLE HERBICIDES
  申请人：SYNGENTA CROP PROTECTION AG

  公开号：WO2021094504A1

  公开（公告）日：2021-05-20

  The present invention relates to compounds of Formula (I), or an agronomically acceptable salt of said compounds wherein Q, R1, R3, R4 and n are as defined herein. The invention further relates to herbicidal compositions which comprise a compound of Formula (I) and to the use of compounds of Formula (I) for controlling weeds, in particular in crops of useful plants.

  本发明涉及式（I）的化合物，或者所述化合物的农业上可接受的盐，其中Q、R1、R3、R4和n如本文所定义。本发明还涉及包括式（I）化合物的除草剂组合物，以及利用式（I）化合物来控制杂草，特别是在有用植物作物中的使用。