2-ó(4-氯苯)硫代苯甲醛 | 107572-07-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-ó(4-氯苯)硫代苯甲醛
• 中文别名: 2-(4-氯苯基硫代)苯甲醛
• 英文名称: 2-[(4-chlorophenyl)thio]benzaldehyde
• 英文别名: 2-[(4-chlorophenyl)sulfanyl]benzaldehyde；2-((4-chlorophenyl)thio)-benzaldehyde；2-(4-chlorophenylthio)-benzaldehyde；2-(4-chlorophenylthio)benzaldehyde；2[(4-chlorophenyl)thio]benzaldehyde；2-(4'-chlorophenythio)benzaldehyde；2-(4-chlorophenyl)sulfanylbenzaldehyde
• CAS: 107572-07-6
• 化学式: C₁₃H₉ClOS
• mdl: MFCD00051766
• 分子量: 248.733
• InChiKey: CQKLAEUCMKGSEQ-UHFFFAOYSA-N

物化性质

• 熔点：
  71-74°C
• 沸点：
  102-104°C 14mm
• 密度：
  1.31±0.1 g/cm3(Predicted)
• 闪点：
  102-104°C/14mm
• 稳定性/保质期：

  常温常压下稳定，应避免与空气或氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3

SDS

Name:	2-[(4-Chlorophenyl)thio]benzaldehyde 95+% Material Safety Data Sheet
Synonym:
CAS:	107572-07-6

Section 1 - Chemical Product MSDS Name:2-[(4-Chlorophenyl)thio]benzaldehyde 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
107572-07-6	2-[(4-Chlorophenyl)thio]benzaldehyde	95+%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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.
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 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.
Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 107572-07-6: 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: pale yellow
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 102 - 104 deg C @14mmHg
Freezing/Melting Point: 72 - 75 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C13H9ClOS
Molecular Weight: 249

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 107572-07-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Chlorophenyl)thio]benzaldehyde - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 107572-07-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 107572-07-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 107572-07-6 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-ó(4-氯苯)硫代苯甲醛 在 indium(III) triflate 、 三乙基硅烷 作用下， 以 neat (no solvent) 为溶剂， 反应 0.08h， 以88%的产率得到
  参考文献：
  名称：

  In（OTf）3催化2-芳氧基苯甲醛和2-（芳硫基）苯甲醛的还原醚化

  摘要：

  2-芳氧基苯甲醛和2-（芳硫基）苯甲醛在无溶剂条件下在5 mol％In（OTf）3和化学计量的Et 3 SiH存在下进行还原醚化反应，以优异的收率生成新型对称的二苄基醚和硫醚。发现在催化活性方面，In（OTf）3优于用于该反应测试的其他金属三氟甲磺酸酯。如所预期的，在这些条件下无法获得黄嘌呤和噻吨酮。

  DOI：

  10.1016/j.tetlet.2019.150955
• 作为产物：
  描述：

  2-氟苯甲醛 、 4-氯苯硫酚 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以61%的产率得到2-ó(4-氯苯)硫代苯甲醛
  参考文献：
  名称：

  新型硫醇化氨基醇作为铜催化不对称硝基醛醇缩醛反应的手性配体

  摘要：

  硫醇化的氨基醇已被合成并评估为铜催化的硝基-醛醇缩合反应的潜在一类新的手性配体。硝基醛醇缩合模型反应在室温下在催化量（5-15 mol％）的配体和乙酸铜（II）的存在下平稳进行，从而以良好的产率获得了硝基醛缩醛产物，且没有伴随脱水。带有N-（2-烷硫基）苄基取代基的氨基醇配体仅提供适度的对映选择性（22-46％ee），而带有N -2-噻吩基甲基取代基的那些提供更好的对映选择性（高达75％ee）。与硝基甲烷进行硝基-醛醇缩合反应时​​，可以接受多种芳族醛，具有中等至良好的对映选择性（69-88％ee）。

  DOI：

  10.1016/j.tetlet.2007.04.072

文献信息

• One‐Pot Synthesis of Diazirines and ¹⁵ N ₂ ‐Diazirines from Ketones, Aldehydes and Derivatives: Development and Mechanistic Insight
  作者：Quentin Ibert、Madeleine Cauwel、Thomas Glachet、Tony Tite、Patricia Le Nahenec‐Martel、Jean‐François Lohier、Pierre‐Yves Renard、Xavier Franck、Vincent Reboul、Cyrille Sabot

  DOI：10.1002/adsc.202100679

  日期：2021.9.21

  Broad scope one-pot diazirine synthesis strategies have been developed using two different oxidants depending on the nature of the starting material. In all cases, an inexpensive commercial solution of ammonia (NH3) in methanol (MeOH) was employed, avoiding the difficult use of liquid ammonia. With aliphatic ketones, t-butyl hypochlorite (t-BuOCl) was found to be the best oxidant whereas it is preferable

  根据起始材料的性质，使用两种不同的氧化剂开发了广泛的一锅二氮嗪合成策略。在所有情况下，均采用廉价的商业氨 (NH 3 ) 甲醇 (MeOH) 溶液，避免了使用液氨的困难。对于脂肪族酮，发现次氯酸叔丁酯 ( t- BuOCl) 是最好的氧化剂，而最好使用带有芳香族酮、醛和亚胺的二乙酸苯碘酯 (PIDA)。亚胺保护基团的性质是必不可少的，只有叔丁基亚胺允许合成15 N 2 -二氮杂环和完整的15N 掺入，强调反应机制中的关键转亚胺化步骤。这些方法操作简单，对大多数官能团都具有耐受性，提供了产率在 20% 到 99% 之间的二氮嗪。
• Carbocyclic and heterocyclic substituted semicarbazones and thiosemicarbazones and the use thereof
  申请人：CoCensys, Inc.

  公开号：US20020061886A1

  公开（公告）日：2002-05-23

  This invention is related to carbocyclic and heterocyclic substituted semicarbazones and thiosemicarbazones represented by Formula I: 1 or a pharmaceutically acceptable salt or prodrug thereof, wherein: Y is oxygen or sulfur; R 1 , R 21 , R 22 and R 23 are independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, haloalkyl, aryl, aminoalkyl, hydroxyalkyl, alkoxyalkyl or carboxyalkyl; or R 22 and R 23 , together with the N, form a heterocycle; A 1 and A 2 are independently aryl, heteroaryl, saturated or partially unsaturated carbocycle or saturated or partially unsaturated heterocycle, any of which is optionally substituted; X is one or O, S, NR 24 , CR 25 R 26 , C(O), NR 24 C(O), C(O)NR 24 , SO, SO 2 or a covalent bond; where R 24 , R 25 and R 26 are independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, haloalkyl, aryl, aminoalkyl, hydroxyalkyl, alkoxyalkyl or carboxyalkyl. The invention also is directed to the use of carbocycle and heterocycle substituted semicarbazones and thiosemicarbazones for the treatment of neuronal damage following global and focal ischemia, for the treatment or prevention of neurodegenerative conditions such as amyotrophic lateral sclerosis (ALS), for the treatment and prevention of otoneurotoxicity and eye diseases involving glutamate toxicity and for the treatment, prevention or amelioration of pain, as anticonvulsants, and as antimanic depressants, as local anesthetics, as antiarrhythmics and for the treatment or prevention of diabetic neuropathy and urinary incontinence.

  这项发明涉及由式I表示的含有碳环和杂环取代的半卡巴松和硫代半卡巴松： 1 或其药学上可接受的盐或前药，其中： Y为氧或硫；R 1 ，R 21 ，R 22 和R 23 独立地为氢，烷基，环烷基，烯基，炔基，卤代烷基，芳基，氨基烷基，羟基烷基，烷氧基烷基或羧基烷基；或R 22 和R 23 ，与N一起形成一个杂环；A 1 和A 2 独立地为芳基，杂芳基，饱和或部分不饱和的碳环或饱和或部分不饱和的杂环，其中任何一个可选择地被取代；X为O、S、NR 24 、CR 25 R 26 、C(O)、NR 24 C(O)、C(O)NR 24 、SO、SO 2 或共价键；其中R 24 ，R 25 和R 26 独立地为氢，烷基，环烷基，烯基，炔基，卤代烷基，芳基，氨基烷基，羟基烷基，烷氧基烷基或羧基烷基。该发明还涉及利用含有碳环和杂环取代的半卡巴松和硫代半卡巴松治疗全脑和局部缺血后的神经损伤，治疗或预防神经退行性疾病如肌萎缩侧索硬化症（ALS），治疗和预防耳神经毒性和涉及谷氨酸毒性的眼病，以及治疗、预防或改善疼痛，作为抗癫痫药，作为抗躁狂抑郁药，作为局部麻醉药，作为抗心律失常药，以及治疗或预防糖尿病性神经病变和尿失禁。
• Inhibitors of HPV E1 helicase enzyme
  申请人：——

  公开号：US20020128262A1

  公开（公告）日：2002-09-12

  The invention is concerned with novel benzodiazepine derivatives, a process for their manufacture, pharmaceutical compositions and the use of such compounds in medicine. In particular, the compounds are inhibitors of the human papillomavirus E1 helicase enzyme which is involved in viral replication. Consequently the compounds of this invention may be advantageously used as therapeutic agents for HPV mediateddiseases.

  这项发明涉及新型苯二氮卓类衍生物，它们的制造方法，药物组合物以及在医学中使用这些化合物。具体来说，这些化合物是人类乳头瘤病毒E1解旋酶酶的抑制剂，该酶参与病毒复制。因此，本发明的化合物可以有利地用作HPV介导疾病的治疗剂。
• Cleavable linker for solid phase synthesis
  申请人：ArQule, Inc.

  公开号：US06753449B2

  公开（公告）日：2004-06-22

  Cleavable alkene-containing linkers and supports useful for the solid phase synthesis of chemical compounds, and combinatorial libraries of compounds, are disclosed. Also disclosed are methods of making and using the linkers and supports.

  可切割的含烯烃的连接剂和支持物，适用于化合物的固相合成，以及化合物的组合库，已被披露。还披露了制备和使用这些连接剂和支持物的方法。
• Design, Synthesis, and Biological Evaluation of the Combinatorial Library with a New Spirodiketopiperazine Scaffold. Discovery of Novel Potent and Selective Low-Molecular-Weight CCR5 Antagonists
  作者：Hiromu Habashita、Masaya Kokubo、Shin-ichi Hamano、Nobuyuki Hamanaka、Masaaki Toda、Shiro Shibayama、Hideaki Tada、Kenji Sagawa、Daikichi Fukushima、Kenji Maeda、Hiroaki Mitsuya

  DOI：10.1021/jm060051s

  日期：2006.7.1

  anti-HIV activity. Herein, we describe in detail the identification of these lead compounds using a combinatorial chemistry approach. A novel spirodiketopiperazine scaffold was designed on the basis of the concept of the privileged structure of G-protein-coupled receptors (GPCRs). This new framework was obtained in acceptable yield with high purity from the readily prepared isonitrile resin through

  我们之前曾报道发现有几种螺二酮哌啶衍生物作为具有抗HIV活性的有效CCR5拮抗剂。在本文中，我们详细描述了使用组合化学方法鉴定这些先导化合物的方法。基于G蛋白偶联受体（GPCR）的优先结构的概念，设计了一种新型的螺二酮哌嗪骨架。通过Ugi反应，顺序转化和环化裂解，可以从容易制备的异腈树脂中以高收率获得可接受的高纯度新骨架。通过测量初始文库中每种化合物对MIP-1alpha刺激的细胞内钙动员的抑制活性，发现了几种化合物显示出适度但有选择性的CCR5拮抗活性。