4-氯苯基甲磺酰氯 | 6966-45-6

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酸盐/亚磺酸盐
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯苯基甲磺酰氯
• 中文别名: 4-氯-Alpha-甲苯磺酰氯；4-氯-a-甲苯磺酰氯
• 英文名称: 4-chlorobenzylsulfonyl chloride
• 英文别名: (4-chlorophenyl)-methanesulfonyl chloride；(4-Chlorophenyl)methanesulfonyl chloride
• CAS: 6966-45-6
• 化学式: C₇H₆Cl₂O₂S
• mdl: MFCD01631927
• 分子量: 225.095
• InChiKey: DBJRPJSDYFDWPV-UHFFFAOYSA-N

物化性质

• 熔点：
  93-97 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R22
• WGK Germany：
  3
• 危险品运输编号：
  UN 3261 8/PG 2
• 海关编码：
  2904909090
• 包装等级：
  II
• 危险类别：
  8
• 危险标志：
  GHS05,GHS07
• 危险性描述：
  H302,H314
• 危险性防范说明：
  P280,P305 + P351 + P338,P310
• 储存条件：
  2-8°C

SDS

Name:	(4-Chlorophenyl)methanesulfonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	6966-45-6

Section 1 - Chemical Product MSDS Name:(4-Chlorophenyl)methanesulfonyl chloride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6966-45-6	(4-Chlorophenyl)methanesulfonyl chlori	90+	unlisted

Hazard Symbols: C
Risk Phrases: 14 29 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Contact with water liberates toxic gas.
Causes burns.Water-reactive.
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:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil. In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Use dry chemical, carbon dioxide, or appropriate 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. 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:
Do not allow water to get into the container because of violent reaction. Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale.
Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Keep container closed when not in use. Keep away from water. Store protected from moisture. Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 6966-45-6: Personal Protective Equipment Eyes: 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 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 89.5-92.5 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: C7H6Cl2O2S
Molecular Weight: 225.095

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Combines vigorously or explosively with water. Reacts with water to form hydrogen chloride, a toxic and corrosive gas.
Conditions to Avoid:
Dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines, water.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, chlorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6966-45-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Chlorophenyl)methanesulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:Fish: Pseudomonas putida:Fish: Pseudomonas putida:

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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, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 29 Contact with water liberates toxic gas.
R 34 Causes burns.
Safety Phrases:
S 6 Keep under nitrogen.
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 30 Never add water to this product.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 6966-45-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6966-45-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6966-45-6 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：

  4-氯苯基甲磺酰氯 在 氨 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 8.0h， 生成 ethyl N-(4-chlorobenzylsulphonyl)carbamate
  参考文献：
  名称：

  设计，合成和评估含磺酰脲的4-苯氧基喹啉类化合物作为高选择性c-Met激酶抑制剂。

  摘要：

  受体酪氨酸激酶c-Met的失调在人类癌症中已有报道，被认为是发现小分子药物的诱人靶标。在这项研究中，设计，合成并评估了一系列带有磺酰脲部分的4-苯氧基喹啉衍生物对体外测试的4种细胞系的c-Met激酶抑制作用和细胞毒性。药理学数据表明，与福替尼相比，大多数受试化合物均显示出中度至显着的效力，最有前途的化合物13x（c-Met激酶IC50 = 1.98 nM）与10种其他酪氨酸激酶相比具有相对较好的选择性，并且对HT460具有明显的细胞毒性，MKN-45，HT-29和MDA-MB-231，IC50值分别为0.055 µM，0.064 µM，0.16 µM和0.49 µM。

  DOI：

  10.1016/j.bmc.2019.05.007
• 作为产物：
  描述：

  4-氯苄溴 在 sodium hydroxide 、 sodium sulfite 、 氯化亚砜 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 以77%的产率得到4-氯苯基甲磺酰氯
  参考文献：
  名称：

  设计，可持续合成和模板化的N-杂芳基乙烯基缩合乙烯基乙酰胺的程序化反应

  摘要：

  从头开始设计和合成N-杂芳基稠合的乙烯基sultams作为模板，用于编程在乙烯基sultam外围或（杂）芳基环上进行化学反应。关键特征包括模板的合理设计和可持续合成，在C═C键或涉及N–S键裂解的乙烯基sultams的定制反应以及杂芳基环外围的反应，用于后期分散。对模板的简单，便捷的访问，再加上从单个模板合成功能多样的杂环的机会，构成了当代有机合成中的一项罕有研究。

  DOI：

  10.1021/acs.joc.7b01340

文献信息

• Clean and Economic Synthesis of Alkanesulfonyl Chlorides from S-Alkyl Isothiourea Salts via Bleach Oxidative Chlorosulfonation
  作者：Jiaxi Xu、Zhanhui Yang、Bingnan Zhou

  DOI：10.1055/s-0033-1338567

  日期：——

  Abstract A simple procedure for clean and economic synthesis of alkanesulfonyl chlorides via bleach-mediated oxidative chlorosulfonation of S-alkyl isothiourea salts is disclosed. This procedure is environment- and worker-friendly with the advantages of readily accessible materials and reagents, simple and safe operations, easy purification without chromatography, and affords high yields of up to 99%

  摘要 公开了通过漂白介导的S-烷基异硫脲盐的氧化氯磺化来清洁和经济地合成烷烃磺酰氯的简单方法。该方法对环境和工人均有利，具有易于获得的材料和试剂，简单安全的操作，无需色谱法即可轻松纯化的优点，并提供高达99％的高收率。 公开了通过漂白介导的S-烷基异硫脲盐的氧化氯磺化来清洁和经济地合成烷烃磺酰氯的简单方法。该方法对环境和工人均有利，具有易于获得的材料和试剂，简单安全的操作，无需色谱法即可轻松纯化的优点，并提供高达99％的高收率。
• 新規インドール誘導体及びこれを含有する医薬
  申请人：国立研究開発法人国立長寿医療研究センター

  公开号：JP2017171619A

  公开（公告）日：2017-09-28

  【課題】アミロイド線維の形成を抑制することができる化合物、当該化合物を含むアミロイド線維形成抑制剤および神経変性疾患の治療薬または予防薬の提供。【解決手段】式（Ｉ）で表される化合物もしくはその薬学的に許容される塩またはそれらの溶媒和物を含んでなる、アミロイド線維形成抑制剤。［Ｒ１及びＲ２は夫々独立にＨ、アルキル基、シアノ基等；Ｒ３及びＲ４は夫々独立にＨ、アルキル基等；Ｒ３及びＲ４は、共同して環を形成してもよい；Ａｒ１及びＡｒ２は夫々独立に置換／非置換のアリール基又は置換／非置換のヘテロアリール基；Ｘ及びＹは夫々独立に単結合、−Ｃ（＝Ｏ）−等、ＺはＯ又はＣＨ２；ｎは１〜３の整数］【選択図】なし

  可以的，这段文字的中文翻译如下： 【课题】提供一种能够抑制淀粉样蛋白纤维形成的化合物，包括该化合物的淀粉样蛋白纤维形成抑制剂，以及用于治疗或预防神经退行性疾病的药物。 【解决方案】包括式（I）所示的化合物或其药学上可接受的盐或它们的溶剂加合物，作为淀粉样蛋白纤维形成抑制剂。【其中，R1和R2各自独立地是氢、烷基、氰基等；R3和R4各自独立地是氢、烷基等；R3和R4可以共同形成环；Ar1和Ar2各自独立地是取代/未取代的芳基或取代/未取代的杂环芳基；X和Y各自独立地是单键、-C(=O)-等；Z是O或CH2；n是1~3的整数】【选择图】无
• [EN] TRIAZOLE FURAN COMPOUNDS AS AGONISTS OF THE APJ RECEPTOR<br/>[FR] COMPOSÉS DE TRIAZOLE FURANE UTILISÉS EN TANT QU'AGONISTES DU RÉCEPTEUR APJ
  申请人：AMGEN INC

  公开号：WO2018097944A1

  公开（公告）日：2018-05-31

  Compounds of Formula (I) and Formula (II), pharmaceutically acceptable salt thereof, stereoisomers of any of the foregoing, or mixtures thereof are agonists of the APJ Receptor and have use in treating cardiovascular and other conditions. Compounds of Formula (I) and Formula (II) have the following structures: (I); (II). Intermediates (V) are also claimed.

  式(I)和式(II)的化合物，其药用盐，任何上述化合物的立体异构体，或它们的混合物是APJ受体的激动剂，并且在治疗心血管和其他疾病方面有用。式(I)和式(II)的化合物具有以下结构：(I); (II)。中间体(V)也被要求。
• Structure-Based Optimization of Protein Tyrosine Phosphatase 1B Inhibitors:  From the Active Site to the Second Phosphotyrosine Binding Site
  作者：Douglas P. Wilson、Zhao-Kui Wan、Wei-Xin Xu、Steven J. Kirincich、Bruce C. Follows、Diane Joseph-McCarthy、Kenneth Foreman、Alessandro Moretto、Junjun Wu、Min Zhu、Eva Binnun、Yan-Ling Zhang、May Tam、David V. Erbe、James Tobin、Xin Xu、Louis Leung、Adam Shilling、Steve Y. Tam、Tarek S. Mansour、Jinbo Lee

  DOI：10.1021/jm0702478

  日期：2007.9.1

  Protein tyrosine phosphatase 1B (PTP1B) is a negative regulator of the insulin and leptin receptor pathways and thus an attractive therapeutic target for diabetes and obesity. Starting with a high micromolar lead compound, structure-based optimization of novel PTP1B inhibitors by extension of the molecule from the enzyme active site into the second phosphotyrosine binding site is described. Medicinal

  蛋白酪氨酸磷酸酶1B（PTP1B）是胰岛素和瘦素受体途径的负调节剂，因此是糖尿病和肥胖症的有吸引力的治疗靶标。从高微摩尔的先导化合物开始，描述了通过将分子从酶活性位点延伸到第二个磷酸酪氨酸结合位点来对新型PTP1B抑制剂进行基于结构的优化。在X射线复合物结构和分子建模的指导下，药物化学已经以有效的方式产生了低纳摩尔PTP1B抑制剂。发现来自该化学系列的化合物被主动转运到肝细胞中。这种对靶组织的主动摄取可能是克服PTP1B抑制剂膜通透性差的可能途径之一。
• Heteroaryl hydroxamic acid derivatives and their use in the treatment, amelioration or prevention of a viral disease
  申请人：F. HOFFMANN-LA ROCHE LTD

  公开号：US20130102600A1

  公开（公告）日：2013-04-25

  The present invention relates to a compound having the general formula I, optionally in the form of a pharmaceutically acceptable salt, solvate, polymorph, prodrug, tautomer, racemate, enantiomer, or diastereomer or mixture thereof, which is useful in treating, ameliorating or preventing a viral disease. Furthermore, specific combination therapies are disclosed.

  本发明涉及一种具有通式I的化合物，可选地以药物可接受的盐、溶剂化物、多晶型、前药、互变异构体、外消旋体、对映体、非对映体或其混合物的形式，该化合物在治疗、改善或预防病毒性疾病方面有用。此外，还公开了特定的组合疗法。