4-氯苯甲酰甲基硫氰酸酯 | 19339-59-4

• 物质功能分类: 化学试剂 - 有机试剂 - 硫氰酸盐/异硫氰酸酯
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氯苯甲酰甲基硫氰酸酯
• 中文别名: 4-氯苯乙酮硫氰酸酯
• 英文名称: 1-(4-chloro-phenyl)-2-thiocyanato-ethanone
• 英文别名: 1-(4-chlorophenyl)-2-thiocyanatoethan-1-one；α-thiocyanato-p-chloroacetophenone；p-chloro α-thiocyanoacetophenone；4'-chloro-2-thiocyanatoacetophenone；2-(4-Chlorophenyl)-2-oxoethyl thiocyanate；[2-(4-chlorophenyl)-2-oxoethyl] thiocyanate
• CAS: 19339-59-4
• 化学式: C₉H₆ClNOS
• mdl: MFCD00019771
• 分子量: 211.672
• InChiKey: JSIQRJQKMVTGJN-UHFFFAOYSA-N

物化性质

• 熔点：
  133-137 °C
• 沸点：
  381.3±22.0 °C(Predicted)
• 密度：
  1.350±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  遵循规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  66.2
• 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,Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 危险类别：
  IRRITANT
• 储存条件：
  存放于阴凉干燥处

SDS

Name:	4-Chlorophenacyl Thiocyanate Material Safety Data Sheet
Synonym:	None Known
CAS:	19339-59-4

Section 1 - Chemical Product MSDS Name:4-Chlorophenacyl Thiocyanate Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19339-59-4	4-Chlorophenacyl Thiocyanate	100.0	242-972-0

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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea.
Skin:
May cause skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
May cause irritation of the digestive tract. May cause liver and kidney damage. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Exposure produces central nervous system depression. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions.
Chronic:
May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis.

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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. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents.

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. DO NOT USE WATER!

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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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Discard contaminated shoes.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 19339-59-4: Personal Protective Equipment Eyes: Wear chemical splash goggles. Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Partially soluble.
Specific Gravity/Density:
Molecular Formula: C9H6ClNOS
Molecular Weight: 211.5611

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, hydrogen cyanide, carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19339-59-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chlorophenacyl Thiocyanate - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
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 24/25 Avoid contact with skin and eyes.
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 19339-59-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19339-59-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19339-59-4 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：

  4-氯苯甲酰甲基硫氰酸酯 在 samarium (III) iodide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以85%的产率得到对氯苯乙酮
  参考文献：
  名称：

  Fan, Xuesen; Zhang, Yongmin, Journal of Chemical Research - Part S, 2002, # 9, p. 439 - 441

  摘要：

  DOI：
• 作为产物：
  描述：

  对氯苯乙酮 在 溴 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 6.0h， 生成 4-氯苯甲酰甲基硫氰酸酯
  参考文献：
  名称：

  Inhibitory Effect of 4-Aryl 2-Substituted Aniline-thiazole Analogs on Growth of Human Prostate Cancer LNCap Cells

  摘要：

  雄激素受体（AR）是一种配体诱导的核激素受体，已成为前列腺癌生长和进展的关键分子靶点。我们合成了一系列4-芳基-2取代的苯胺-噻唑类似物，并评估了它们在AR依赖的人前列腺癌LNCap细胞中的抗癌活性。在这些化合物中，化合物6抑制了LNCap移植模型中的肿瘤生长。

  DOI：

  10.5012/bkcs.2012.33.1.111

文献信息

• Metal-free base-promoted sulfenylation for the synthesis of α - arylthio- α,β -unsaturated ketones
  作者：Xiao-Tong Zhu、Qi Zhao、Shi-Da Wang、Tian-Shu Zhang、Pei-Jun Cai、Wen-Juan Hao、Shu-Jiang Tu、Bo Jiang

  DOI：10.1016/j.tet.2017.12.037

  日期：2018.2

  A new sulfenylation reaction has been established, stereoselectively affording 37 examples of α-arylthio-α,β-unsaturated ketones with generally good yields via a metal-free three-component reaction of α-thiocyanate ketones with diaryliodonium salts and 1,2-dicarbonyls. The reaction enabled multiple bond-forming events including C(sp2)–S formation to provide a high-efficient and practical method toward

  已经建立了新的亚磺酰化反应，通过α-硫氰酸酯酮与二芳基碘鎓盐和1,2-二羰基的无金属三组分反应，立体选择性地获得了37种α-芳硫基-α，β-不饱和酮的实例，通常收率良好。。该反应使包括C（sp 2）–S形成在内的多个键形成事件能够提供一种针对α-芳硫基-α，β-不饱和酮的高效实用方法。提出了形成α-芳硫基-α，β-不饱和酮的合理机理。
• Preparation and use of aryl alkyl acid derivatives for the treatment of obesity
  申请人：Bayer Pharmaceuticals Corporation

  公开号：US20040224997A1

  公开（公告）日：2004-11-11

  This invention relates to certain aryl alkyl acid compounds, compositions, and methods for treating or preventing obesity and related diseases.

  这项发明涉及某些芳基烷基酸化合物、组合物以及治疗或预防肥胖和相关疾病的方法。
• Visible-light-promoted thiocyanation of sp² C–H bonds over heterogeneous graphitic carbon nitrides
  作者：Wei Chen、Tingzhen Li、Xinwen Peng

  DOI：10.1039/d1nj00532d

  日期：——

  Mesoporous graphitic carbon nitride (mpg-C₃N₄) is developed as a practical heterogeneous photocatalyst for C–S bond formation.

  介孔石墨碳氮（mpg-C3N4）被开发为一种实用的非均相光催化剂，用于C-S键的形成。
• Visible-Light-Mediated Additive-Free Decarboxylative Ketonization Reaction of Acrylic Acids: An Access to α-Thiocyanate Ketones
  作者：Zhi-Lv Wang、Jie Chen、Yan-Hong He、Zhi Guan

  DOI：10.1021/acs.joc.0c02471

  日期：2021.3.5

  decarboxylative functionalization of acrylic acids has been developed. The reaction uses inexpensive organic dye 9,10-dicyanoanthracene as a photocatalyst and uses the ubiquitous dioxygen as both an oxygen source and an oxidant. Through this mild and environmentally friendly method, a series of important α-thiocyanate ketones can be generated from easily available acrylic acids and ammonium thiocyanate. In

  已经开发了可见光介导的丙烯酸的无添加剂脱羧官能化。该反应使用廉价的有机染料9，10-二氰基蒽作为光催化剂，并使用普遍存在的双氧作为氧源和氧化剂。通过这种温和且环保的方法，可以从容易获得的丙烯酸和硫氰酸铵中生成一系列重要的α-硫氰酸酯酮。另外，产物α-硫氰酸酯酮的容易转化使得该方法在有机和药物化学中具有巨大的应用潜力。
• 착색 경화성 수지 조성물
  申请人：DONGWOO FINE-CHEM CO., LTD. 동우 화인켐 주식회사(119990493297) Corp. No ▼ 214911-0005738BRN ▼125-85-13136

  公开号：KR20150009929A

  公开（公告）日：2015-01-27

  본 발명은 화학식 (A-VI)으로 표시되는 이온과 대(對)이온으로 이루어진 염료(A1), 수지(B), 광중합성 화합물(C), 광중합 개시제(D) 및 용제(E)와, 안트라퀴논 염료 및 테트라아자포르피린 염료로 이루어진 군에서 선택되는 적어도 하나의 염료(A2), 무색의 금속 착체(F), 또는 상기 염료(A2) 및 금속 착체(F)의 양방을 포함하는 착색 경화성 수지 조성물을 제공한다:

  本发明提供了一种着色固化树脂组合物，包括由化学式（A-VI）表示的离子和对离子组成的染料（A1），树脂（B），光致聚合化合物（C），光致聚合引发剂（D）和溶剂（E）以及从Anthraquinone染料和Tetraazaporphyrin染料组中选择的一种或多种染料（A2），无色金属载体（F）或上述染料（A2）和金属载体（F）的双方。