4-(1H-咪唑-1-烷基)苯碳酸硫胺 | 423769-74-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(1H-咪唑-1-烷基)苯碳酸硫胺
• 英文名称: 4-(1H-Imidazol-1-yl)benzenecarbothioamide
• 英文别名: 4-imidazol-1-ylbenzenecarbothioamide
• CAS: 423769-74-8
• 化学式: C₁₀H₉N₃S
• 分子量: 203.27
• InChiKey: QUJXJNDFQWCYLF-UHFFFAOYSA-N

物化性质

• 熔点：
  199 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  75.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2933290090

SDS

Name:	4-(1h-imidazol-1-yl)benzenecarbothioamide 97% Material Safety Data Sheet
Synonym:
CAS:	423769-74-8

Section 1 - Chemical Product MSDS Name:4-(1h-imidazol-1-yl)benzenecarbothioamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
423769-74-8	4-(1H-Imidazol-1-yl)benzenecarbothioam	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# 423769-74-8: 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: yellow
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 191 - 193 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: C10H9N3S
Molecular Weight: 203.27

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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# 423769-74-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(1H-Imidazol-1-yl)benzenecarbothioamide - 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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
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# 423769-74-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 423769-74-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 423769-74-8 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：

  2-(三甲基硅)苯基三氟甲烷磺酸盐 、 4-(1H-咪唑-1-烷基)苯碳酸硫胺 在 四甲基氟化铵 作用下， 以 乙腈 为溶剂， 以89 %的产率得到4'-(咪唑-1-基)苯腈
  参考文献：
  名称：

  一种同时合成硫醚类化合物和腈类化合物的方法

  摘要：

  本发明提供了一种同时合成硫醚类化合物和腈类化合物的方法，属于有机合成技术领域；本发明将硫代酰胺类化合物、氟化物和乙腈混合，然后向其中加入苯炔前体，从而实现在室温条件下同时合成硫醚类化合物和腈类化合物；所述方法简便快捷、无需过渡金属催化，底物范围广，所用氟源廉价易得，不会造成环境污染；所述方法具有工艺简单，反应条件温和、普适性好等优点，并且所合成的硫醚类化合物和腈类化合物产率都很高，硫醚类化合物和腈类化合物最高可达98％，具有极高的工业推广价值。

  公开号：

  CN117567332A

文献信息

• 一种同时合成硫醚类化合物和腈类化合物的方法
  申请人：石河子大学

  公开号：CN117567332A

  公开（公告）日：2024-02-20

  本发明提供了一种同时合成硫醚类化合物和腈类化合物的方法，属于有机合成技术领域；本发明将硫代酰胺类化合物、氟化物和乙腈混合，然后向其中加入苯炔前体，从而实现在室温条件下同时合成硫醚类化合物和腈类化合物；所述方法简便快捷、无需过渡金属催化，底物范围广，所用氟源廉价易得，不会造成环境污染；所述方法具有工艺简单，反应条件温和、普适性好等优点，并且所合成的硫醚类化合物和腈类化合物产率都很高，硫醚类化合物和腈类化合物最高可达98％，具有极高的工业推广价值。