[3-(三氟甲基)吡啶]甲烷磺酰氯 | 127162-96-3

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 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-(三氟甲基)吡啶]甲烷磺酰氯
• 中文别名: [3-(三氟甲基)苯基]甲磺酰氯
• 英文名称: (3-trifluoromethyl-phenyl)methanesulfonyl chloride
• 英文别名: [3-(trifluoromethyl)phenyl]methanesulfonyl Chloride
• CAS: 127162-96-3
• 化学式: C₈H₆ClF₃O₂S
• mdl: MFCD01631926
• 分子量: 258.649
• InChiKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 闪点：
  125℃

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2904909090
• WGK Germany：
  3
• 危险品运输编号：
  3261
• 储存条件：
  2-8℃

SDS

Name:	[3-(Trifluoromethyl)phenyl]methanesulfonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	127162-96-3

Section 1 - Chemical Product MSDS Name:[3-(Trifluoromethyl)phenyl]methanesulfonyl chloride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
127162-96-3	[3-(Trifluoromethyl)phenyl]methanesulf	90+	unlisted

Hazard Symbols: C
Risk Phrases: 14 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. 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:
Use dry sand or earth to smother fire. DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Cool containers with flooding quantities of water until well after fire is out. Use water spray, 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:
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:
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. Do not allow contact with water. Discard contaminated shoes. Keep from contact with moist air and steam. Use only with adequate ventilation.
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. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 127162-96-3: 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: 57-59 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: C8H6ClF3O2S
Molecular Weight: 258.653

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Combines vigorously or explosively with water.
Conditions to Avoid:
Dust generation, moisture, 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, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 127162-96-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
[3-(Trifluoromethyl)phenyl]methanesulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
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 34 Causes burns.
Safety Phrases:
S 6 Keep under nitrogen.
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.
WGK (Water Danger/Protection)
CAS# 127162-96-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 127162-96-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 127162-96-3 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

反应信息

• 作为反应物：
  描述：

  [3-(三氟甲基)吡啶]甲烷磺酰氯 在 N-甲基吗啉 、 盐酸 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 14.33h， 生成 2-[6-methyl-2-oxo-3-(3-trifluoromethyl-phenylmethanesulfonylamino)-2H-pyridin-1-yl]-N-(4,5,6,7-tetrahydro-2H-indazol-5-ylmethyl)-acetamide
  参考文献：
  名称：

  Novel thrombin inhibitors incorporating weakly basic heterobicyclic P1-arginine mimetics: optimization via modification of P1 and P3 moieties

  摘要：

  Optimization of lead compounds I and 2 resulted in novel, selective, and potent thrombin inhibitors incorporating weakly basic heterobicyclic P-1-arginine mimetics. The design, synthesis, and biological activity of racemic thrombin inhibitors 17-29 and enantiomerically pure thrombin inhibitors 30-33 are described. The arginine side-chain mimetics used in this study are 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine, 4,5,6,7-tetrahydro-2H-indazole, and 2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl-amine. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.085
• 作为产物：
  描述：

  3-三氟甲基苄基磺酸钠 在 三氯氧磷 作用下， 生成 [3-(三氟甲基)吡啶]甲烷磺酰氯
  参考文献：
  名称：

  Herbicidal arylmethylenesulfonamido-acetamide and thioacetamide

  摘要：

  Arylmethylenesulfonamidoacetamide和thioacetamide衍生物及其中间体arylmethylenesulfonamidoester。这些化合物在选择性除草剂方面非常有用，特别是在草农作物中预防和消除稻田杂草，尤其是在稻作中。

  公开号：

  US04885027A1

文献信息

• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Stewart Andrew O.

  公开号：US20100130558A1

  公开（公告）日：2010-05-27

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式（I）化合物的钙通道抑制剂，其中L1、L2、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• 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。
• Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a <i>Meta</i>-Selective Inverse Sonogashira Coupling
  作者：Sandip Porey、Xinglong Zhang、Suman Bhowmick、Vikas Kumar Singh、Srimanta Guin、Robert S. Paton、Debabrata Maiti

  DOI：10.1021/jacs.9b10646

  日期：2020.2.26

  with sp3-rich 3D-fragments and natural products. This is accomplished through a template-assisted inverse Sonogashira reaction that displays high levels of selectivity for the meta-position. This protocol is also amenable to distal structural modifications of α-amino acids. The transformation of alkyne functionality to other functional groups further highlights the applicative potential. Computational

  通过 CH 键的位点选择性激活，药物和农用化学化合物的后期功能化 (LSF) 提供了对各种结构类似物的直接访问，并扩大了可访问的化学空间。我们报告了一种 CH 功能化 LSF 策略，该策略取决于使用炔关键销来组装富含 sp2 的市售药物和农用化学品与富含 sp3 的 3D 片段和天然产物的结合物。这是通过模板辅助的逆 Sonogashira 反应实现的，该反应对间位具有高水平的选择性。该协议也适用于 α-氨基酸的远端结构修改。炔官能团向其他官能团的转化进一步突出了应用潜力。计算和实验机制研究阐明了详细的机制。溴炔偶联伙伴的转换限制 1,2-迁移插入发生在相对快速的 CH 激活之后。虽然这种插入是非选择性发生的，但区域会聚是由于加合物之一经历 1,2-三烷基甲硅烷基迁移以形成炔化产物。对产物形成必不可少的异质双金属 Pd-Ag TS 明确涉及 β-溴化物消除步骤。
• Substituted Spiro-amide Compounds
  申请人：Schunk Stefan

  公开号：US20100249095A1

  公开（公告）日：2010-09-30

  Substituted spiro-amide compounds corresponding to formula I in which R5 through R8, D, X, Y and Z have defined meanings, processes for preparing such spiro-amide compounds, pharmaceutical compositions containing such compounds, and methods of using such spiro-amide compounds for treating and/or inhibiting disorders or disease states mediated at least in part by the bradykinin 1 receptor.

  将与式I相对应的螺环酰胺化合物替代为R5至R8、D、X、Y和Z具有定义含义的过程，用于制备这种螺环酰胺化合物，含有这种化合物的药物组合物，以及使用这种螺环酰胺化合物治疗和/或抑制至少部分由激肽酶1受体介导的疾病或疾病状态的方法。
• [EN] MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] MODULATEURS DE LA VOIE DE RÉPONSE INTÉGRÉE AU STRESS
  申请人：CALICO LIFE SCIENCES

  公开号：WO2017193034A1

  公开（公告）日：2017-11-09

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾病和症状的化合物、组合物和方法。