2-(3-噻吩磺酰基)乙腈 | 175205-79-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 中文名称: 2-(3-噻吩磺酰基)乙腈
• 英文名称: (thien-3-ylsulphonyl)acetonitrile
• 英文别名: (3-thienylsulphonyl)acetonitrile；thien-3-ylsulfonylacetonitrile；2-(3-Thienylsulfonyl)acetonitrile；2-thiophen-3-ylsulfonylacetonitrile
• CAS: 175205-79-5
• 化学式: C₆H₅NO₂S₂
• mdl: MFCD00173747
• 分子量: 187.243
• InChiKey: XRKNJBXMPXMAEP-UHFFFAOYSA-N

物化性质

• 沸点：
  422.9±41.0 °C(Predicted)
• 密度：
  1.433±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  94.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Name:	2-(3-Thienylsulfonyl)acetonitrile, 97% Material Safety Data Sheet
Synonym:
CAS:	175205-79-5

Section 1 - Chemical Product MSDS Name: 2-(3-Thienylsulfonyl)acetonitrile, 97% Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175205-79-5	2-(3-Thienylsulfonyl)acetonitrile	97%	unlisted

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

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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.

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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:

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

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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.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 175205-79-5: 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.

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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: 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: C6H5NO2S2
Molecular Weight: 187

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

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 175205-79-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(3-Thienylsulfonyl)acetonitrile - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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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: 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

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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# 175205-79-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 175205-79-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 175205-79-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 4/04/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-硝基噻吩-2-甲醛 、 2-(3-噻吩磺酰基)乙腈 以gave (E)-3-(2-nitrothien-5-yl)-2-(thien-3-ylsulfonyl)acrylonitrile的产率得到(E)-3-(2-nitrothien-5-yl)-2-(thien-3-ylsulfonyl)acrylonitrile
  参考文献：
  名称：

  Thienyl compounds for inhibition of cell proliferative disorders

  摘要：

  本发明涉及分子，能够调节酪氨酸信号传导，以通过抑制一个或多个异常酪氨酸激酶活性，预防和治疗与特定酪氨酸激酶相关的细胞增殖障碍或细胞分化障碍。

  公开号：

  US05710173A1

文献信息

• Lactam inhibitors of factor Xa and method
  申请人：——

  公开号：US20020025957A1

  公开（公告）日：2002-02-28

  Lactam inhibitors are provided which have the structure 1 including pharmaceutically acceptable salts thereof and all stereoisomers thereof, and prodrug esters thereof, wherein n is 1 to 5; and and R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , R 10 , R 10a , 10 11 and R 12 are as defined herein. These compounds are inhibitors of Factor Xa and thus are useful as anticoagulants. A method for treating cardiovascular diseases associated with thromboses is also provided.

  提供了具有以下结构的内酰胺抑制剂 1 ，包括其药用可接受的盐及其所有立体异构体，以及其前药酯，其中n为1至5；和 和R 1 ，R 2 ，R 3 ，R 4 ，R 5 ，R 6 ，R 7 ，R 8 ，R 9 ，R 10 ，R 10a ，10 11 和R 12 如本文所定义。这些化合物是因子Xa的抑制剂，因此可用作抗凝剂。还提供了一种用于治疗与血栓相关的心血管疾病的方法。
• [EN] LACTAM INHIBITORS OF FACTOR XA AND METHOD<br/>[FR] INHIBITEURS DE LACTAMES DU FACTEUR XA ET PROCEDE ASSOCIE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2001096331A1

  公开（公告）日：2001-12-20

  Lactam inhibitors are provided which have the structure (I) including pharmaceutically acceptable salts thereof and all stereoisomers thereof, and prodrug esters thereof, wherein n is l to 5; and R1, R2, R3, R4, R5, R6, R7, R8, R9, R10, R10a, R11 and R12 are as defined herein. These compounds are inhibitors of Factor Xa and thus are useful as anticoagulants. A method for treating cardiovascular diseases associated with thromboses is also provided.

  提供了具有结构（I）的内酰胺抑制剂，包括其药学上可接受的盐和所有立体异构体，以及其前药酯，其中n为1至5; R1、R2、R3、R4、R5、R6、R7、R8、R9、R10、R10a、R11和R12如本文所定义。这些化合物是因子Xa的抑制剂，因此可用作抗凝剂。还提供了一种用于治疗与血栓有关的心血管疾病的方法。
• LACTAM INHIBITORS OF FACTOR XA AND METHOD
  申请人：Bristol-Myers Squibb Company

  公开号：EP1294716A1

  公开（公告）日：2003-03-26
• US5710173A
  申请人：——

  公开号：US5710173A

  公开（公告）日：1998-01-20
• US5886195A
  申请人：——

  公开号：US5886195A

  公开（公告）日：1999-03-23