[4-(叔丁基)苯基]甲烷磺酰氯 | 519056-61-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酰卤
• 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-(叔丁基)苯基]甲烷磺酰氯
• 中文别名: [4-(叔丁基)苯基]甲磺酰氯
• 英文名称: (4-tert-butylphenyl)methanesulfonyl chloride
• CAS: 519056-61-2
• 化学式: C₁₁H₁₅ClO₂S
• 分子量: 246.758
• InChiKey: NEJDUPGGBSPJLG-UHFFFAOYSA-N

物化性质

• 密度：
  1.204

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2904909090

SDS

Name:	[4-(tert-Butyl)phenyl]methanesulfonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	519056-61-2

Section 1 - Chemical Product MSDS Name:[4-(tert-Butyl)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#
519056-61-2	[4-(tert-Butyl)phenyl]methanesulfonyl	100	unlisted

Hazard Symbols: C
Risk Phrases: 14 34

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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 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Do not expose spill to water.

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Section 7 - HANDLING and STORAGE
Handling:
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# 519056-61-2: 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: Viscous liquid
Color: Not available.
Odor: Not available.
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:
Specific Gravity/Density:
Molecular Formula: C11H15ClO2S
Molecular Weight: 246.758

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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:
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.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 519056-61-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
[4-(tert-Butyl)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 LIQUID, WATER-REACTIVE, N.O.S
Hazard Class: 8
UN Number: 3094
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, WATER-REACTIVE, N.O.S
Hazard Class: 8
UN Number: 3094
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, WATER-REACTIVE, N.O.S
Hazard Class: 8
UN Number: 3094
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 22 Do not breathe dust.
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# 519056-61-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 519056-61-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 519056-61-2 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-(叔丁基)苯基]甲烷磺酰氯 在 吡啶 、 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 25.0h， 生成 [(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-(4-tert-butylphenyl)-2-naphthalen-2-ylethanesulfonate
  参考文献：
  名称：

  Efficient asymmetric synthesis of α-alkylated benzylic methyl sulfonates

  摘要：

  The first highly efficient auxiliary-controlled synthesis of various alpha-substituted sulfortic acid derivatives is described. Alkyl or aryl halides were reacted with lithiated benzylic sulfortic esters bearing 1,2:5,6-di-O-isopropylidene-alpha-D-allofuranose as a removable enantiopure alcohol auxiliary to give the alkylated products in excellent diastereomeric excesses. The racemization-free cleavage conditions provided highly enantioenriched sulfonic acid derivatives (ee >= 98%). (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.01.046

文献信息

• Palladium‐Catalyzed Selective <i>meta</i> ‐C−H Deuteration of Arenes: Reaction Design and Applications
  作者：Sukdev Bag、Martin Petzold、Aishanee Sur、Suman Bhowmick、Daniel B. Werz、Debabrata Maiti

  DOI：10.1002/chem.201901317

  日期：2019.7.17

  Deuterium‐labeled compounds find wide applications in kinetic studies, and within the pharmaceutical industry. An easily removable pyrimidine‐based auxiliary has been employed for the meta‐C−H deuteration of arenes. The scope of this Pd‐catalyzed deuteration using commercially available [D1]‐ and [D4]‐acetic acid has been demonstrated by its application in phenylacetic acid and phenylmethanesulfonate

  氘标记的化合物在动力学研究以及制药行业中都有广泛的应用。容易去除的基于嘧啶辅助已被用于该元芳烃的-C-H氘化。使用可商购获得的[D 1 ]-和[D 4 ]-乙酸的Pd催化氘代反应的范围已通过在苯乙酸和苯甲磺酸酯衍生物中的应用得到证明。详尽的机理研究使我们探索了非速率确定的CH活化步骤的可逆性。元的当前研究氘掺入以选择性的方式说明了模板的形态。通过将氘选择性掺入各种药物中已证明了该方法的适用性。
• [EN] N-HYDROXYMETHANESULFONAMIDE NITROXYL DONORS<br/>[FR] DONNEURS DE NITROXYLE N-HYDROXYMETHANESULFONAMIDE
  申请人：CARDIOXYL PHARMACEUTICALS INC

  公开号：WO2015109210A1

  公开（公告）日：2015-07-23

  The disclosed subject matter provides N-hydroxymethanesulfonamide compounds, pharmaceutical compositions and kits comprising such compounds, and methods of using such compounds or pharmaceutical compositions. In particular, the disclosed subject matter provides methods of using such compounds or pharmaceutical compositions for treating heart failure.

  公开的主题提供了N-羟甲磺酰胺化合物、包含这种化合物的制药组合物和试剂盒，以及使用这种化合物或制药组合物的方法。特别地，公开的主题提供了使用这种化合物或制药组合物治疗心力衰竭的方法。
• N-HYDROXYMETHANESULFONAMIDE NITROXYL DONORS
  申请人：Cardioxyl Pharmaceuticals, Inc.

  公开号：US20160046569A1

  公开（公告）日：2016-02-18

  The disclosed subject matter provides N-hydroxymethanesulfonamide compounds, pharmaceutical compositions and kits comprising such compounds, and methods of using such compounds or pharmaceutical compositions. In particular, the disclosed subject matter provides methods of using such compounds or pharmaceutical compositions for treating heart failure.

  所披露的主题提供了N-羟甲磺酰胺化合物、包含这种化合物的制药组合物和试剂盒以及使用这种化合物或制药组合物的方法。特别地，所披露的主题提供了使用这种化合物或制药组合物治疗心力衰竭的方法。
• Rh/Wudaphos-Catalyzed Asymmetric Hydrogenation of Sodium α-Arylethenylsulfonates: A Method To Access Chiral α-Arylethylsulfonic Acids
  作者：Xuguang Yin、Caiyou Chen、Xiu-Qin Dong、Xumu Zhang

  DOI：10.1021/acs.orglett.7b01021

  日期：2017.5.19

  A highly enantioselective hydrogenation of various sodium α-arylethenylsulfonates catalyzed by Rh/chiral ferrocenyl bisphosphorus ligand (Wudaphos) was successfully developed to construct a series of chiral α-arylethylsulfonic acids in the presence of CF3SO3H with full conversion and good to excellent enantioselectivity (>99% conversion, up to 96% ee) under mild reaction conditions for the first time

  Rh /手性二茂铁基双磷配体（Wudaphos）催化的各种α-芳基乙烯基磺酸钠的高对映选择性加氢成功开发，在CF 3 SO 3 H存在下，以完全转化率制备了一系列手性α-芳基乙基磺酸，良好至优异首次在温和的反应条件下进行对映选择性（> 99％转化率，高达96％ee）。而且，对照实验结果表明，α-芳基乙烯基磺酸和Wudaphos配体之间的非共价离子对相互作用在该不对称氢化系统中起重要作用。
• US9932303B2
  申请人：——

  公开号：US9932303B2

  公开（公告）日：2018-04-03