(3,4-二氯苯基)甲磺酰氯 | 85952-30-3

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇/硫酚
• 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: (3,4-二氯苯基)甲磺酰氯
• 中文别名: (3,4-二氯苯基)甲烷磺酰氯；3,4-二氯苯基甲磺酰氯
• 英文名称: (3,4-dichlorophenyl)methanesulfonyl chloride
• 英文别名: 3,4-dichlorobenzylsulfonyl chloride；[(3,4-dichlorophenyl)-methyl]sulfonyl chloride
• CAS: 85952-30-3
• 化学式: C₇H₅Cl₃O₂S
• mdl: MFCD01631929
• 分子量: 259.541
• InChiKey: DRYGYFAFCNDLEJ-UHFFFAOYSA-N

物化性质

• 熔点：
  65 °C
• 沸点：
  353.1±32.0 °C(Predicted)
• 密度：
  1.601±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• WGK Germany：
  3
• 危险品运输编号：
  UN 3261
• 海关编码：
  2904909090
• 危险标志：
  GHS05
• 危险性描述：
  H314
• 危险性防范说明：
  P280,P305 + P351 + P338,P310
• 包装等级：
  II
• 危险类别：
  8

SDS

Name:	(3 4-Dichlorophenyl)methanesulfonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	85952-30-3

Section 1 - Chemical Product MSDS Name:(3 4-Dichlorophenyl)methanesulfonyl chloride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
85952-30-3	(3,4-Dichlorophenyl)methanesulfonyl ch	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, dry sand, 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not expose spill to water. Vacuum or sweep up material and place into a suitable, dry disposal container.

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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.
Corrosives area. 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. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 85952-30-3: 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:
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. 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: 67-69 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: C7H5Cl3O2S
Molecular Weight: 259.55

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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, alcohols, amines, water.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, chlorine.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 85952-30-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(3,4-Dichlorophenyl)methanesulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
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 24/25 Avoid contact with skin and eyes.
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# 85952-30-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85952-30-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85952-30-3 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

制备方法与用途

(3,4-二氯苯基)甲烷磺酰氯是一种芳香烃类衍生物，常用于医药合成的中间体。

反应信息

• 作为反应物：
  描述：

  (3,4-二氯苯基)甲磺酰氯 在 氨 作用下， 以 水 、 丙酮 为溶剂， 反应 3.0h， 以81%的产率得到1-(3,4-二氯苯基)甲烷磺酰胺
  参考文献：
  名称：

  Process for the synthesis C-2, C-3 substituted N-alkylated indoles useful as CPLA2 inhibitors

  摘要：

  本发明提供了制备化合物的方法，其化学式为1：包括以下步骤：将化合物的化学式为2和3反应，得到化合物的化学式为4：其中R1、R2、R3、R4和R5的定义如本文所述。化合物的化学式为4然后转化为化合物的化学式为1。本发明还包括化学式为3和4的化合物以及制备化学式为3和4的方法。

  公开号：

  US20060041005A1
• 作为产物：
  描述：

  3,4-二氯氯苄 在 盐酸 、 N-氯代丁二酰亚胺 作用下， 以 乙醇 、 水 、 乙腈 为溶剂， 反应 1.5h， 生成 (3,4-二氯苯基)甲磺酰氯
  参考文献：
  名称：

  通过铜催化的三组分反应，设计新型的基于N-磺酰胺基衍生物的c-Met抑制剂。

  摘要：

  在我们不断努力开发新颖的c-Met抑制剂作为潜在的抗癌候选药物的过程中，设计了一系列新的N-磺酰lam啶衍生物，并通过Cu催化的多组分反应（MCR）合成了关键步骤，并对它们的体外生物学活性进行了评估。抗c-Met激酶和四种癌细胞系（A549，HT-29，MKN-45和MDA-MB-231）。大多数目标化合物在基于酶和基于细胞的测定中均显示出中等至显着的效力，并且对A549和HT-29癌细胞系具有选择性。SAR的初步研究表明，化合物26af（c-Met IC 50 与阳性的foretinib相比，它具有2.89 nM）的最有前途的化合物，后者具有显着的抗增殖活性，IC 50值为0.28至0.72μM。对26af的机理研究表明，抗癌活性与c-Met的阻断磷酸化密切相关，导致细胞周期停滞在G2 / M期，并以浓度依赖的方式导致A549细胞凋亡。有希望的化合物26af被进一步鉴定为c-Met激酶的相对选择性抑制剂，在BALB

  DOI：

  10.1016/j.ejmech.2020.112470

文献信息

• [EN] AMINO ALCOHOL COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS D'AMINO-ALCOOL ET LEURS UTILISATIONS
  申请人：YUMANITY THERAPEUTICS INC

  公开号：WO2021247910A1

  公开（公告）日：2021-12-09

  The present invention features compounds useful in the treatment of neurological disorders. The compounds of the invention, alone or in combination with other pharmaceutically active agents, can be used for treating or preventing neurological disorders.

  本发明涉及在治疗神经系统疾病中有用的化合物。本发明的化合物，单独或与其他药用活性剂结合，可用于治疗或预防神经系统疾病。
• 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。
• [EN] 5-HT2C RECEPTOR AGONISTS AND COMPOSITIONS AND METHODS OF USE<br/>[FR] AGONISTES DE RÉCEPTEUR 5-HT2C ET COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：ARENA PHARM INC

  公开号：WO2017023679A1

  公开（公告）日：2017-02-09

  Provided in some embodiments are compounds of Formula A, as defined herein, that modulate the activity of 5-HT2C receptor. Also provided in some embodiments are methods, such as, for weight management, inducing satiety, and decreasing food intake, and for preventing and treating obesity, antipsychotic-induced weight gain, type 2 diabetes, Prader-Willi syndrome, tobacco/nicotine dependence, drug addiction, alcohol addiction, pathological gambling, reward deficiency syndrome, and sex addiction), obsessive-compulsive spectrum disorders and impulse control disorders (including nail-biting and onychophagia), sleep disorders (including insomnia, fragmented sleep architecture, and disturbances of slow-wave sleep), urinary incontinence, psychiatric disorders (including schizophrenia, anorexia nervosa, and bulimia nervosa), Alzheimer disease, sexual dysfunction, erectile dysfunction, epilepsy, movement disorders (including parkinsonism and antipsychotic-induced movement disorder), hypertension, dyslipidemia, nonalcoholic fatty liver disease, obesity-related renal disease, and sleep apnea.

  在某些实施例中提供了一些符合本文所定义的A式化合物，其调节5-HT2C受体的活性。在某些实施例中还提供了一些方法，例如用于体重管理、诱导饱腹感、减少食物摄入，以及预防和治疗肥胖、抗精神病药物引起的体重增加、2型糖尿病、普拉德-威利综合征、烟草/尼古丁依赖、药物成瘾、酒精成瘾、病理性赌博、奖赏缺乏综合征和性成瘾，强迫症谱系障碍和冲动控制障碍（包括咬指甲和咬甲症），睡眠障碍（包括失眠、睡眠结构碎裂和慢波睡眠紊乱），尿失禁，精神障碍（包括精神分裂症、厌食症和暴食症），阿尔茨海默病，性功能障碍，勃起功能障碍，癫痫，运动障碍（包括帕金森病和抗精神病药物引起的运动障碍），高血压，血脂异常，非酒精性脂肪肝病，肥胖相关肾脏疾病和睡眠呼吸暂停症。
• [EN] SMALL MOLECULE ACTIVATORS OF NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT) AND USES THEREOF<br/>[FR] ACTIVATEURS À PETITES MOLÉCULES DE NICOTINAMIDE PHOSPHORIBOSYLTRANSFÉRASE (NAMPT) ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2018132372A1

  公开（公告）日：2018-07-19

  Provided herein are small molecule activators of Nicotinamide Phosphoribosyltransferase (NAMPT), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了尼古丁酰胺磷酸核糖转移酶（NAMPT）的小分子激活剂，包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• Palladium‐Catalyzed Directed <i>meta</i> ‐Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates
  作者：Tapas Kumar Achar、Xinglong Zhang、Rahul Mondal、M. S. Shanavas、Siddhartha Maiti、Sabyasachi Maity、Nityananda Pal、Robert S. Paton、Debabrata Maiti

  DOI：10.1002/anie.201904608

  日期：2019.7.22

  Palladium(II)‐catalyzed meta‐selective C−H allylation of arenes has been developed utilizing synthetically inert unactivated acyclic internal olefins as allylic surrogates. The strong σ‐donating and π‐accepting ability of pyrimidine‐based directing group facilitates the olefin insertion by overcoming inertness of the typical unactivated internal olefins. Exclusive allyl over styrenyl product selectivity

  钯（II）催化的芳烃间选择性CH H烯丙基化反应是利用合成惰性的未活化无环内烯烃作为烯丙基替代物而开发的。嘧啶基导向基团的强大的σ供体和π接受能力通过克服典型的未活化内烯烃的惰性而促进了烯烃的插入。在 较宽的底物范围，宽泛的官能团耐受性以及良好至优异的收率下，实现了烯丙基对苯乙烯基产物的独家选择性以及E立体选择性。证明了药物的后期功能化。实验和计算研究阐明了机理，并指出了palladacycle中关键的空间控制，从而确定了产品的选择性。