5-氯-1-苯并噻吩-3-腈 | 16296-79-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 5-氯-1-苯并噻吩-3-腈
• 中文别名: 5-氯-1-苯并噻吩-3-甲腈
• 英文名称: 5-chloro-1-benzothiophene-3-carbonitrile
• 英文别名: 5-chlorobenzo[b]thiophene-3-carbonitrile；5-chlorobenzothiophene-3-carbonitrile
• CAS: 16296-79-0
• 化学式: C₉H₄ClNS
• mdl: MFCD02682022
• 分子量: 193.656
• InChiKey: SXWOPXJSURXXCM-UHFFFAOYSA-N

物化性质

• 熔点：
  121 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S22,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2934999090

SDS

Name:	5-Chloro-1-benzothiophene-3-carbonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	16296-79-0

Section 1 - Chemical Product MSDS Name:5-Chloro-1-benzothiophene-3-carbonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16296-79-0	5-Chloro-1-benzothiophene-3-carbonitri	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
Treat symptomatically and supportively.

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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:
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# 16296-79-0: 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: 121 - 122 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: C9H4ClNS
Molecular Weight: 194

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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, reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, hydrogen cyanide, 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# 16296-79-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-1-benzothiophene-3-carbonitrile - 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.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
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# 16296-79-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16296-79-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16296-79-0 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  5-氯-3-甲基苯并噻吩	5-chloro-3-methylbenzo(b)thiophene	19404-18-3	C9H7ClS	182.674

反应信息

• 作为反应物：
  描述：

  5-氯-1-苯并噻吩-3-腈 在 lithium diisopropyl amide 、 碘 作用下， 以 四氢呋喃 为溶剂， 以82 %的产率得到5-chloro-2-iodo-benzothiophene-3-carbonitrile
  参考文献：
  名称：

  [EN] MTA-COOPERATIVE PRMT5 INHIBITORS
  [FR] INHIBITEURS DE PRMT5 COOPÉRATIF À BASE DE MTA

  摘要：

  本发明涉及化合物IIA、IIA-1、IIB、IIB-1、IIC和IIC-1，以及它们的药物组成物和使用方法。这些化合物抑制蛋白质精氨酸甲基转移酶5（PRMT5）的活性，并可用于治疗癌症的方法和药物组成物。

  公开号：

  WO2022192745A1
• 作为产物：
  描述：

  5-氯-3-甲基苯并噻吩 在 叔丁基过氧化氢 、 氟化铵 、 碘 、 氧气 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 60.0h， 以53%的产率得到5-氯-1-苯并噻吩-3-腈
  参考文献：
  名称：

  Iodine-catalyzed ammoxidation of methyl arenes

  摘要：

  一种无金属直接氨氧化可获得的甲基芳烃制备腈的方法在温和条件下建立。

  DOI：

  10.1039/c5cc01024a

文献信息

• Iodine-catalyzed ammoxidation of methyl arenes
  作者：Songjin Guo、Gen Wan、Song Sun、Yan Jiang、Jin-Tao Yu、Jiang Cheng

  DOI：10.1039/c5cc01024a

  日期：——

  A metal-free direct ammoxidation of readily available methyl arenes leading to nitriles was established under mild conditions.

  一种无金属直接氨氧化可获得的甲基芳烃制备腈的方法在温和条件下建立。
• [EN] MTA-COOPERATIVE PRMT5 INHIBITORS<br/>[FR] INHIBITEURS DE PRMT5 COOPÉRATIF À BASE DE MTA
  申请人：MIRATI THERAPEUTICS INC

  公开号：WO2022192745A1

  公开（公告）日：2022-09-15

  Disclosed are compounds of Formula IIA, IIA-1, IIB, IIB-1, IIC and IIC-1: and pharmaceutical compositions and methods of use thereof These compounds inhibit Protein Arginine M-Methyl Transferase 5 (PRMT5) activity and are useful in methods and pharmaceutical compositions for treating cancer.

  本发明涉及化合物IIA、IIA-1、IIB、IIB-1、IIC和IIC-1，以及它们的药物组成物和使用方法。这些化合物抑制蛋白质精氨酸甲基转移酶5（PRMT5）的活性，并可用于治疗癌症的方法和药物组成物。

表征谱图