4-氯苯基-2-(4-氯苯基)-1,3-噻唑 | 17969-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-氯苯基-2-(4-氯苯基)-1,3-噻唑
• 中文别名: 噻唑,4-(氯甲基)-2-(4-氯苯基)-；噻唑,4-(氯甲基)-2-(对-氯苯基)-；4-(氯甲基)-2-(4-氯苯基)噻唑；4-(氯甲基)-2-(4-氯苯基)-1,3-噻唑
• 英文名称: 4-chloromethyl-2-(4-chloro-phenyl)-thiazole
• 英文别名: 4-(chloromethyl)-2-(4-chlorophenyl)-1,3-thiazole
• CAS: 17969-22-1
• 化学式: C₁₀H₇Cl₂NS
• mdl: MFCD00047057
• 分子量: 244.144
• InChiKey: UEJQTBKTWJQBRN-UHFFFAOYSA-N

物化性质

• 熔点：
  78 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  41.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934100090
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 储存条件：
  室温

SDS

Name:	4-(Chloromethyl)-2-(4-chlorophenyl)-1 3-thiazole 97% Material Safety Data Sheet
Synonym:
CAS:	17969-22-1

Section 1 - Chemical Product MSDS Name:4-(Chloromethyl)-2-(4-chlorophenyl)-1 3-thiazole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17969-22-1	4-(Chloromethyl)-2-(4-chlorophenyl)-1,	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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

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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 foam, dry chemical, or carbon dioxide.

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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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17969-22-1: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 78 - 80 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: C10H7Cl2NS
Molecular Weight: 244

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, strong oxidizing agents, amines.
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# 17969-22-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Chloromethyl)-2-(4-chlorophenyl)-1,3-thiazole - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17969-22-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17969-22-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17969-22-1 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  [2-(4-氯苯基)-1,3-噻唑-4-基]甲醇	(2-(4-chlorophenyl)thiazol-4-yl)methanol	36093-99-9	C10H8ClNOS	225.699
  2-(4-氯苯基)-噻唑-4-羧酸乙酯	ethyl 2-(4-chlorophenyl)thiazole-4-carboxylate	61786-00-3	C12H10ClNO2S	267.736

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	(2-(4-chlorophenyl)-1,3-thiazol-4-yl)methylamine	——	C10H9ClN2S	224.714
  2-(4-氯苯基)-1,3-噻唑-4-甲醛	2-(4-chlorophenyl)thiazole-4-carbaldehyde	21278-77-3	C10H6ClNOS	223.683
  [2-(4-氯苯基)-1,3-噻唑-4-基]甲醇	(2-(4-chlorophenyl)thiazol-4-yl)methanol	36093-99-9	C10H8ClNOS	225.699
  2-(2-(4-氯苯基)噻唑-4-基)乙腈	2-(2-(4-chlorophenyl)thiazol-4-yl)acetonitrile	18832-93-4	C11H7ClN2S	234.709
  2-(4-氯苯基)-4-噻唑乙胺	2-(2-(4-chlorophenyl)thiazol-4-yl)ethanamine	26858-31-1	C11H11ClN2S	238.741
  ——	1-[(2-(4-chlorophenyl)thiazol-4-yl)methyl]-1H-imidazole	113264-16-7	C13H10ClN3S	275.761
  ——	2-(4-chlorophenyl)-4-((3-chlorophenylthio)methyl)thiazole	923526-95-8	C16H11Cl2NS2	352.308
  ——	2-[2-(4-chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-propionic acid	61329-09-7	C14H14ClNO3S	311.789
  ——	4-((2-(4-chlorophenyl)thiazol-4-yl)methylthio)aniline	866357-72-4	C16H13ClN2S2	332.878
  ——	(1R)-N-((2-(4-chlorophenyl)-1,3-thiazol-4-yl)methyl)-1-(4-methylphenyl)ethanamine	1143520-49-3	C19H19ClN2S	342.892

反应信息

• 作为反应物：
  描述：

  4-氯苯基-2-(4-氯苯基)-1,3-噻唑 在 potassium tert-butylate 、 碳酸氢钠 、 copper dichloride 、 亚硝酸异戊酯 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 6.25h， 生成 2-({[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]methyl}sulphanyl)-4-phenyl-6-propoxypyridine-3,5-dicarbonitrile
  参考文献：
  名称：

  2-ALKOXY-SUBSTITUTED DICYANOPYRIDINES AND THEIR USE

  摘要：

  本申请涉及新型2-烷氧基取代的二氰基吡啶，其制备过程，其用于治疗和/或预防疾病的用途，以及其用于制备治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管疾病。

  公开号：

  US20110136871A1
• 作为产物：
  描述：

  4-氯硫代苯甲酰胺 在 lithium aluminium tetrahydride 、 氯化亚砜 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 4-氯苯基-2-(4-氯苯基)-1,3-噻唑
  参考文献：
  名称：

  Discovery of the disubstituted oxazole analogues as a novel class anti-tuberculotic agents against MDR- and XDR-MTB

  摘要：

  A high-throughput screening effort on 45,000 compounds resulted in the discovery of a disubstituted oxazole as a new structural class inhibitor of Mycobacterium tuberculosis (Mtb). In order to improve the activity and investigate the SAR of this scaffold, a series of disubstituted azole analogues have been designed and synthesized. The newly synthesized compounds 1a-y were evaluated for their in vitro anti-TB activity versus replicating, multi-and extensive drug resistant Mtb strains. All the compounds, except 1o, 1p and 1q, showed potent anti-TB activity with MIC of 1-64 mg/L. The test of broad spectrum panel revealed that this series are specific to Mtb. The cytotoxicity assessment indicated that the compounds were not cytotoxic against HEK 293 cells. The compounds could have a novel mechanism to anti-Mtb as they can inhibit drug sensitive and drug resistant Mtb. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.09.072
• 作为试剂：
  描述：

  4-氯苯基-2-(4-氯苯基)-1,3-噻唑 、 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-sulfanylpyridine-3,5-dicarbonitrile 在 4-氯苯基-2-(4-氯苯基)-1,3-噻唑 作用下， 以47的产率得到卡帕诺生
  参考文献：
  名称：

  Substituted 2-thio-3,5-dicyano-4-phenyl-6-aminopyridines and the use of the same

  摘要：

  本文描述了化学式（I）的化合物的制备过程及其作为药物的应用。

  公开号：

  US20050227972A1

文献信息

• Indol-3-yl-carbonyl-spiro-piperidine derivatives as Vla receptor antagonists
  申请人：Bissantz Caterina

  公开号：US20070027173A1

  公开（公告）日：2007-02-01

  The invention relates to indol-3-yl-carbonyl-spiro-piperidine derivatives which act as V1a receptor antagonists and which are represented by Formula I: wherein the spiro-piperidine head group A and the residues R 1 , R 2 and R 3 are as defined herein. The invention further relates to pharmaceutical compositions containing such compounds, methods for preparing the compounds and pharmaceutical compositions, and their use in the treatment of dysmenorrhea, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, obsessive compulsive disorder, anxious and depressive disorders.

  本发明涉及作为V1a受体拮抗剂的吲哚-3-基-甲酰基-螺环-哌啶衍生物，其由公式I表示：其中，螺环-哌啶头基A以及残基R1、R2和R3如本文所述定义。本发明进一步涉及含有此类化合物的药物组合物，制备化合物和药物组合物的方法，以及它们在治疗痛经、高血压、慢性心力衰竭、血管升压素不适当分泌、肝硬化、肾病综合征、强迫症、焦虑和抑郁障碍中的用途。
• [EN] COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ET PROCÉDÉS
  申请人：TEMPERO PHARMACEUTICALS INC

  公开号：WO2011088187A1

  公开（公告）日：2011-07-21

  Disclosed are compounds having the formula: wherein X1, X2, X3, R1, R2, R3, R4, Y, A, n and L are as defined herein, and methods of making and using the same.

  揭示了具有以下公式的化合物：其中X1、X2、X3、R1、R2、R3、R4、Y、A、n和L的定义如本文所述，并且揭示了制备和使用这些化合物的方法。
• Design, synthesis, DFT study and antifungal activity of the derivatives of pyrazolecarboxamide containing thiazole or oxazole ring
  作者：Zhongzhong Yan、Aiping Liu、Mingzhi Huang、Minhua Liu、Hui Pei、Lu Huang、Haibo Yi、Weidong Liu、Aixi Hu

  DOI：10.1016/j.ejmech.2018.02.036

  日期：2018.4

  Pyrazolecarboxamide fungicides are one of the most important classes of agricultural fungicides, which belong to succinodehydrogenase inhibitors (SDHIS). To discover new pyrazolecarboxamide analogues with broad spectrum and high activity, a class of new compounds of pyrazole carboxamide derivatives containing thiazole or oxazole ring were designed by scaffold hopping and bioisosterism, and 36 pyrazole

  吡唑甲酰胺类杀菌剂是最重要的农业杀菌剂之一，属于琥珀酸脱氢酶抑制剂（SDHIS）。为发现具有广谱和高活性的新型吡唑羧酰胺类似物，通过支架跳跃和生物立体异构化设计了一类新型的含噻唑或恶唑环的吡唑羧酰胺衍生物，合成了36种具有抗真菌活性的吡唑羧酰胺衍生物。对这些化合物针对五种植物病原真菌，玉米赤霉菌，辣椒疫霉菌，菌核盘菌，小粒小麦和高粱锈菌进行了评估。结果表明，大多数化合物表现出良好的杀真菌活性，特别是对E. graminis。理论计算是在B3LYP / 6-31G上进行的（d，
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• Pyrazolones as inhibitors of 11B-hydroxysteroid dehydrogenase
  申请人：Banner Lester Bruce

  公开号：US20070049632A1

  公开（公告）日：2007-03-01

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, type II diabetes mellitus and metabolic syndrome.

  本文提供了以下式(I)的化合物： 以及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗诸如II型糖尿病和代谢综合征等疾病是有用的。