2-[4-(4-氟苯基)-1,3-噻唑-2-基]乙腈 | 17969-48-1

• 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-[4-(4-氟苯基)-1,3-噻唑-2-基]乙腈
• 英文名称: 2-(4-(4-chlorophenyl)thiazol-2-yl)acetonitrile
• 英文别名: [4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile；2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
• CAS: 17969-48-1
• 化学式: C₁₁H₇ClN₂S
• mdl: MFCD00052875
• 分子量: 234.709
• InChiKey: CECOBIWITUICNO-UHFFFAOYSA-N

物化性质

• 熔点：
  124-126°C
• 沸点：
  404.2±30.0 °C(Predicted)
• 密度：
  1.336±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  64.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2934100090

SDS

Name:	2-[4-(4-Chlorophenyl)-1 3-thiazol-2-yl]acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	17969-48-1

Section 1 - Chemical Product MSDS Name:2-[4-(4-Chlorophenyl)-1 3-thiazol-2-yl]acetonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17969-48-1	2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17969-48-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 132 - 134 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H7ClN2S
Molecular Weight: 235

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17969-48-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]acetonitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 17969-48-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17969-48-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17969-48-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-[4-(4-氟苯基)-1,3-噻唑-2-基]乙腈 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 2-(4-(4-chlorophenyl)thiazol-2-yl)acetic acid
  参考文献：
  名称：

  [EN] MUTANT IDH1 INHIBITORS USEFUL FOR TREATING CANCER
  [FR] INHIBITEURS D'IDH1 MUTANTS UTILES POUR TRAITER LE CANCER

  摘要：

  公开号：

  WO2016106331A8
• 作为产物：
  描述：

  2'-溴-4-氯苯乙酮 、 2-氰基硫代乙酰胺 生成 2-[4-(4-氟苯基)-1,3-噻唑-2-基]乙腈
  参考文献：
  名称：

  新型 3-(1,3-thiazol-2-yl)-7,8-dihydroquinoline-2,5(1H,6H)-diones 的合成

  摘要：

  一种从各种 2-二甲氨基亚甲基环己烷-1,3-二酮合成新型 3-(1,3-噻唑-2-基)-7,8-二氢喹啉-2,5(1H,6H)-二酮的有效方法， (1,3-噻唑-2-基)乙腈和二甲基甲酰胺二甲基乙缩醛被开发。这些转化通过中间体 2-[2-(4-aryl-1,3-thiazol-2-yl)-2-cyanothenyl]-3-oxocyclohex-1-en-1-olates 进行。它们被分离为哌啶盐并用于与芳香胺的进一步杂环化反应，得到新的 1-aryl-3-(1,3-thiazol-2-yl)-7,8-dihydroquinoline-2,5(1H,6H) -迪奥内斯。这些化合物也是在受控微波辐射下通过制备三步“一锅”合成获得的。

  DOI：

  10.1007/s11172-008-0066-z

文献信息

• [EN] AZOLE METHYLIDENE CYANIDE DERIVATIVES AND THEIR USE AS PROTEIN KINASE MODULATORS<br/>[FR] DERIVES DE CYANURE D'AZOLE METHYLIDENE ET LEUR UTILISATION COMME MODULATEURS DE PROTEINE KINASE
  申请人：APPLIED RESEARCH SYSTEMS

  公开号：WO2003106455A1

  公开（公告）日：2003-12-24

  The present invention is related to azole derivatives notably for use as pharmaceutically active compounds, as well as to pharmaceutical formulations containing such azole derivatives. Said azole derivatives are modulators of the protein kinase signalling pathways, particularly the one involving c-Jun N-terminal kinase and/or Glycogen Kinase Synthase 3. The present invention is furthermore related to novel azole derivatives as well as to methods of their preparation. X is O, S or NR0, with R0 being H or an unsubstituted or substituted C1 -C6 alkyl; A is 2-pyridyl, 3-pyridyl, 4-pyridyl, pyridazinyl, pyrimidinyl, pyrazinyl or triazinyl group.

  本发明涉及唑衍生物，尤其是用作药物活性化合物的唑衍生物，以及包含这种唑衍生物的药物制剂。所述唑衍生物是蛋白激酶信号通路的调节剂，尤其是涉及c-Jun N端激酶和/或糖原合酶3的那一种。本发明还涉及新颖的唑衍生物以及它们的制备方法。X是O、S或NR0，其中R0是H或未取代或取代的C1-C6烷基；A是2-吡啶基，3-吡啶基，4-吡啶基，吡啶唑基，吡唑啉基，吡嗪基或三嗪基团。
• AMIDINE COMPOUND OR SALT THEREOF
  申请人：Tanikawa Tetsuya

  公开号：US20140155597A1

  公开（公告）日：2014-06-05

  The purpose of the present invention is to provide a novel compound which has an anti-fungal activity on pathogenic fungi including fungi belonging to the genus Candida , the genus Aspergillus and the genus Trichophyton and is useful as a medicinal agent. A compound represented by formula (I) (wherein A 1 represents a nitrogen atom or a group represented by formula CR 6 ; A 2 and A 3 are the same as or different from each other and independently represent a nitrogen atom or a group represented by formula CH; R 1 represents an aryl group which may be substituted by 1 to 5 substituents independently selected from a substituent group (2) or the like; R 2 and R 3 are the same as or different from each other and independently represent a hydrogen atom, a halogen atom, a C 1-6 alkyl group, a C 1-6 haloalkyl group or a C 1-6 alkoxy group; and R 4 and R 5 are the same as or different from each other and independently represent a hydrogen atom, a C 1-6 haloalkyl group, a C 1-6 alkyl group or the like) or a salt thereof is useful as an anti-fungal agent.

  本发明的目的是提供一种新颖的化合物，该化合物对包括属于念珠菌属、曲霉属和毛癣菌属的病原真菌具有抗真菌活性，并可用作药物。由公式(I) (其中A 1代表氮原子或由公式CR 6表示的基团；A 2和A 3相同或不同，独立地表示氮原子或由公式CH表示的基团；R 1表示可能由1至5个独立选自取代基组(2)的取代基取代的芳基；R 2和R 3相同或不同，独立地表示氢原子、卤素原子、C 1-6烷基、C 1-6卤代烷基或C 1-6烷氧基；R 4和R 5相同或不同，独立地表示氢原子、C 1-6卤代烷基、C 1-6烷基等)或其盐用作抗真菌剂。
• Synthesis of new 1,2,3-triazolo[1,5-a]quinazolinones
  作者：Nazariy T. Pokhodylo、Vasyl S. Matiychuk

  DOI：10.1002/jhet.321

  日期：——

  Synthesis of novel 3‐substituted‐1,2,3‐triazolo[1,5‐a]quinazolinones in high yields was performed via anionic hetero‐domino reaction of appropriate substituted 2‐azidobenzoates prepared from isatines and acetonitriles activated by 1,3‐thiazole, 1,3‐benzothiazole, 1,3,4‐oxadiazole, and 1,2,4‐oxadiazole rings. It was shown that acetonitriles exhibited high reactivity and were convenient methylenic compounds

  通过适当的取代的2-叠氮基苯甲酸酯的阴离子杂多米诺反应，合成高产率的新型3-取代的1,2,3,3-三唑并[1,5-a]喹唑啉酮，所述取代基由由1,3-活化的靛红和乙腈制备的2-叠氮基苯甲酸酯噻唑，1,3-苯并噻唑，1,3,4-恶二唑和1,2,4-恶二唑环。已表明乙腈显示出高反应性并且是用于此类反应的方便的亚甲基化合物，提供了快速的结构变化。J.杂环化​​学。（2010）。
• Synthesis of Thiadiazolinylpyrazolopyridine and Pyridopyrazolotriazine Derivatives
  作者：Fawzy A. Attaby、Mohamed A. A. Elneairy、Sanaa M. Eldin、Ali K. K. El-Louh

  DOI：10.1002/jccs.200100130

  日期：2001.10

  aminopyrazolo[3,4-b]pyridines 2a,b used as good synthons for the synthesis of 3-thiadiazolinylpyrazolo[3,4-b]pyridines 8a,b through their reactions with thiocyanatoacetophenone (6) and pyrido[2,3:3',4']pyrazolo[5,1-c][1,2,4]]triazines 5a-d via their reactions with several active methylene containing reagents: 3a,b, 12, 16, 20, 23a-d and 26a-c. All the structures of the newly synthesized heterocyclic compounds

  3-重氮化氨基吡唑并[3,4-b]吡啶 2a,b 用作合成 3-噻二唑啉基吡唑并[3,4-b]吡啶 8a,b 的良好合成子，通过它们与硫氰酸根乙酰苯 (6) 和吡啶并[2, 3:3',4']吡唑并[5,1-c][1,2,4]]三嗪5a-d通过它们与几种活性亚甲基试剂的反应：3a,b, 12, 16, 20, 23a- d 和 26a-c。除了通过其他途径合成大多数新合成的杂环化合物外，新合成的杂环化合物的所有结构都是通过考虑IR，1 H NMR和质谱数据建立的。
• Simple stepwise route to 1-substituted 2-amino-3-ethoxycarbonylindolizines
  作者：Gennadiy E. Khoroshilov、Natalia M. Tverdokhleb、Vladimir S. Brovarets、Eugene V. Babaev

  DOI：10.1016/j.tet.2013.02.049

  日期：2013.5

  2-Chloro-N-ethoxycarbonylmethylpyridinium bromide reacts with substituted acetonitriles in two steps; the initially formed pyridine anhydro baseses undergo further ring closure to 2-amino-3-ethoxycarbonylindolizines.

  2-氯-N-乙氧基羰基甲基吡啶鎓溴化物与取代的乙腈分两步反应；最初形成的吡啶脱水碱基进一步与2-氨基-3-乙氧基羰基吲哚并嗪闭环。