叔丁烷硫酰乙腈 - CAS号 81536-18-7

物化性质

熔点：

141 °C
沸点：

324.9±25.0 °C(Predicted)
密度：

1.135±0.06 g/cm3(Predicted)
稳定性/保质期：

按规定使用和贮存的不会分解，避免接触氧化物和酸。

计算性质

辛醇/水分配系数(LogP)：

0.4
重原子数：

10
可旋转键数：

2
环数：

0.0
sp3杂化的碳原子比例：

0.83
拓扑面积：

66.3
氢给体数：

0
氢受体数：

3

安全信息

危险等级：

6.1
危险品标志：

Xi
安全说明：

S26,S36/37/39
危险类别码：

R22
危险品运输编号：

3439
包装等级：

III
危险类别：

6.1

SDS

SDS：72a112579e15d74c98aa03c6b0e45f16

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Name:	2-(tert-Butylsulfonyl)acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	81536-18-7

Section 1 - Chemical Product MSDS Name:2-(tert-Butylsulfonyl)acetonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
81536-18-7	2-(tert-Butylsulfonyl)acetonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with 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.
Notes to Physician:

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 81536-18-7: Personal Protective Equipment Eyes: Not available.
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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 141 - 145 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: C6H11NO2S
Molecular Weight: 161

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 81536-18-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(tert-Butylsulfonyl)acetonitrile - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 81536-18-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 81536-18-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 81536-18-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

叔丁烷硫酰乙腈在三乙胺作用下，以乙醇、 N,N-二甲基甲酰胺为溶剂，反应 4.0h，生成 (E)-2-(tert-butylsulfonyl)-3-(1-(phenylsulfonyl)-1H-pyrrol-2-yl)acrylonitrile

参考文献：

名称：

Discovery and Optimization of Sulfonyl Acrylonitriles as Selective, Covalent Inhibitors of Protein Phosphatase Methylesterase-1

摘要：

The serine hydrolase protein phosphatase methylesterase-1 (PME-1) regulates the methylesterification state of protein phosphatase 2A (PP2A) and has been implicated in cancer and Alzheimer's disease. We recently reported a fluorescence polarization-activity-based protein profiling (fluopol-ABPP) high-throughput screen for PME-1 that uncovered a remarkably potent and selective class of aza-beta-lactam (ABL) PME-1 inhibitors. Here, we describe a distinct set of sulfonyl acrylonitrile inhibitors that also emerged from this screen. The optimized compound, 28 (AMZ30), selectively inactivates PME-1 and reduces the demethylated form of PP2A in living cells. Considering that 28 is structurally unrelated to ABL inhibitors of PME-1, these agents, together, provide a valuable set of pharmacological probes to study the role of methylation in regulating PP2A function. We furthermore observed that several serine hydrolases were sensitive to analogues of 28, suggesting that more extensive structural exploration of the sulfonyl acrylonitrile chemotype may result in useful inhibitors for other members of this large enzyme class.

DOI：

10.1021/jm200502u
作为产物：

描述：

t-butylthio-acetonitrile 在双氧水作用下，以溶剂黄146 为溶剂，生成叔丁烷硫酰乙腈

参考文献：

名称：

β-苯基磺酰基乙腈的催化对映选择性曼尼希型反应

摘要：

β-苯基磺酰基乙腈1在N -Boc保护的α-酰胺基砜或亚胺上的有机催化加成反应允许通过曼尼希型反应合成对映体富集的α-未取代的β-氨基腈。

DOI：

10.1021/jo1005872

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文献信息

Tantalum vs Niobium MCF nanocatalysts in the green synthesis of chromene derivatives

作者：Agata Smuszkiewicz、Jesús López-Sanz、Izabela Sobczak、Rosa M. Martín-Aranda、Maria Ziolek、Elena Pérez-Mayoral

DOI：10.1016/j.cattod.2018.06.038

日期：2019.3

TaMCF silicas modified with alkaline metals can be considered a novel family of highly efficient bifunctional catalysts involved in the synthesis of chromene derivatives, from salicylaldehyde 2 and acetonitrile compounds, under mild conditions, showing enhanced catalytic performance than their NbMCF analogues. The observed reactivity was mainly attributed to the higher basicity of the Me/TaMCF but

用碱金属改性的TaMCF二氧化硅被认为是新型的高效双功能催化剂家族，参与在温和条件下由水杨醛2和乙腈化合物合成色烯衍生物，显示出比其NbMCF类似物更高的催化性能。观察到的反应性主要归因于Me / TaMCF的较高碱性，但也归因于样品的质地。Me / TaMCF二氧化硅显示出比Nb更高的布朗斯台德碱度，这是由碱金属和Ta在紫外可见光下的较强相互作用以及测试反应实验所表明的。另一方面，Me / TaMCF的碱性，起始乙腈的反应度和位阻是影响反应选择性的关键因素。总之，样品的碱度在通过亲核试剂的活化引发反应中起着重要的作用，但是也需要在碱性阳离子的大小和碱度之间进行折衷。
Biphenyl-Derived Phosphepines as Chiral Nucleophilic Catalysts: Enantioselective [4+1] Annulations To Form Functionalized Cyclopentenes

作者：Daniel T. Ziegler、Lorena Riesgo、Takuya Ikeda、Yuji Fujiwara、Gregory C. Fu

DOI：10.1002/anie.201405854

日期：2014.11.24

fully substituted stereocenter [either all‐carbon or heteroatom‐substituted (sulfur and phosphorus)]. Stereocenters at the other four positions of the cyclopentane ring can also be introduced with good stereoselectivity. An initial mechanistic study indicates that phosphine addition to the electrophilic four‐carbon coupling partner is not the turnover‐limiting step of the catalytic cycle.

由于环戊烷亚基在生物活性化合物中频繁出现，开发有效的催化不对称合成方法是一个重要目标。本文介绍了一个新的手性亲核催化剂家族，联苯衍生的膦，我们将它们应用于有用的 [4+1] 环化的对映选择性变体。可以使用一系列单碳偶联伙伴，从而产生带有完全取代立体中心的环戊烯 [全碳或杂原子取代（硫和磷）]。环戊烷环其他四个位置的立体中心也可以以良好的立体选择性引入。
Cyanosulfonylethyltriazoles

申请人：Rohm and Haas Company

公开号：US05416101A1

公开（公告）日：1995-05-16

This invention relates to substituted 1-((2-cyano-2-(substituted sulfonyl)ethyl)-1,2,4-triazoles of formula (I) ##STR1## wherein R and R' are each independently alkyl or alkyl substituted with halo, alkoxy or haloalkoxy; aryl or aralkyl, both of which may be substituted on the aryl portion of the moiety with one or more substituents each independently selected from halo, alkyl, haloalkyl, alkoxy, haloalkoxy, dialkylamino, phenyl, phenoxy, or phenyl or phenoxy substituted with one or two substituents each independently selected from halo and alkyl; heterocyclyl or heterocyclylalkyl, both of which may be substituted on the heterocyclyl ring with one or two substituents each independently selected from halo and alkyl; and their salts, enantiomorphs and metal salt complexes.

本发明涉及式(I)的取代1-((2-氰基-2-(取代磺酰基)乙基)-1,2,4-三唑的化合物，其中R和R'各自独立地为：烷基或被卤素、烷氧基或卤代烷氧基取代的烷基；芳基或芳基烷基，两者都可以在芳基部分上被一个或多个取代基取代，所述取代基各自独立地选自卤素、烷基、卤代烷基、烷氧基、卤代烷氧基、二烷基氨基、苯基、苯氧基或苯基或苯氧基上被一个或两个取代基取代，所述取代基各自独立地选自卤素和烷基；杂环基或杂环基烷基，两者都可以在杂环基环上被一个或两个取代基取代，所述取代基各自独立地选自卤素和烷基；以及它们的盐，对映异构体和金属盐配合物。
Cyanosulfonylethyltriazoles and their use as fungicides

申请人：ROHM AND HAAS COMPANY

公开号：EP0606748A1

公开（公告）日：1994-07-20

The present invention is concerned with substituted 1-((2-cyano-2-(substituted sulfonyl)ethyl)-1,2,4-triazoles of formula (I) wherein R and R' are each independently alkyl or alkyl substituted with halo, alkoxy or haloalkoxy; aryl or aralkyl, both of which may be substituted on the aryl portion of the moiety with one or more substituents each independently selected from halo, alkyl, haloalkyl, alkoxy, haloalkoxy, dialkylamino, phenyl, phenoxy, or phenyl or phenoxy substituted with one or two substituents each independently selected from halo and alkyl; heterocyclyl or heterocyclylalkyl, both of which may be substituted on the heterocyclyl ring with one or two substituents each independently selected from halo and alkyl; and their salts, enantiomorphs and metal salt complexes. The present invention is also concerned with the use of such triazoles as fungicides.

本发明涉及式(I)的取代的 1-((2-氰基-2-(取代磺酰基)乙基)-1,2,4-三唑其中 R 和 R'各自独立地为烷基或被卤素、烷氧基或卤代烷氧基取代的烷基；芳基或芳烷基，二者均可在芳基部分上被一个或多个各自独立地选自卤素、烷基、卤代烷基、烷氧基、卤代烷氧基、二烷基氨基、苯基、苯氧基或被一个或两个各自独立地选自卤素和烷基的取代基取代的苯基或苯氧基取代；杂环烷基或杂环烷基，二者均可在杂环上被一个或两个各自独立选自卤代和烷基的取代基取代；以及它们的盐、对映体和金属盐络合物。本发明还涉及此类三唑作为杀菌剂的用途。
Compositions for regulating or modulating quorum sensing in bacteria, methods of using the compounds, and methods of regulating or modulating quorum sensing in bacteria

申请人：Georgia State University Research Foundation, Inc.

公开号：EP2529793A2

公开（公告）日：2012-12-05

The present disclosure encompasses compounds and compositions that are useful as specific AI-2 antagonists for the control of bacterial quorum sensing. Although the AI-2 antagonists according to the present disclosure may not have bactericidal effect, their ability to attenuate virulence, drug resistance, and/or biofilm formation have therapeutic benefits. In addition, the AI-2 antagonists of the present disclosure can also be used as tools to probe bacterial AI-2 functions. The present disclosure also encompasses methods for inhibiting or attenuating microbial virulence, biofilm formation, and drug resistance. The methods are suitable for preventing bacteria from accruing and forming extensive biofilms that may be a health or hygiene hazard or a physical issue, such as in the blockage of water or fuel lines.

本公开包括可作为特异性 AI-2 拮抗剂用于控制细菌法定人数感应的化合物和组合物。尽管本公开的 AI-2 拮抗剂可能不具有杀菌作用，但其减弱毒性、耐药性和/或生物膜形成的能力具有治疗效果。此外，本公开的 AI-2 拮抗剂还可用作探究细菌 AI-2 功能的工具。本公开内容还包括抑制或减弱微生物毒力、生物膜形成和耐药性的方法。这些方法适用于防止细菌积累和形成广泛的生物膜，这些生物膜可能会危害健康或卫生，或造成物理问题，如堵塞水管或燃油管。

叔丁烷硫酰乙腈 | 81536-18-7

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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