2-[(4-氯苯基)硫代]-5-硝基苯甲腈 | 78940-73-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-[(4-氯苯基)硫代]-5-硝基苯甲腈
• 英文名称: 2-((4-chlorophenyl)thio)-5-nitrobenzonitrile
• 英文别名: 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile；2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
• CAS: 78940-73-5
• 化学式: C₁₃H₇ClN₂O₂S
• mdl: MFCD00067807
• 分子量: 290.73
• InChiKey: WEYGMQKYVNIHJT-UHFFFAOYSA-N

物化性质

• 熔点：
  167 °C
• 沸点：
  452.8±45.0 °C(Predicted)
• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  19
• 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：
  94.9
• 氢给体数：
  0
• 氢受体数：
  4

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：
  2930909090

SDS

Name:	2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	78940-73-5

Section 1 - Chemical Product MSDS Name:2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
78940-73-5	2-[(4-Chlorophenyl)thio]-5-nitrobenzon	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# 78940-73-5: 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 - off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 167 - 168 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: C13H7ClN2O2S
Molecular Weight: 291

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing 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# 78940-73-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile - 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# 78940-73-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 78940-73-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 78940-73-5 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

• 作为产物：
  描述：

  2-氯-5-硝基苯甲腈 、 4-氯苯硫酚 在 sodium hydroxide 作用下， 以 水 、 二甲基亚砜 为溶剂， 生成 2-[(4-氯苯基)硫代]-5-硝基苯甲腈
  参考文献：
  名称：

  Substituted benzonitriles having antiviral activity

  摘要：

  揭示了具有抗病毒活性的取代苯腈。基于这些化合物的抗病毒活性的使用方法也被揭示，以及包含载体与适当抗病毒活性化合物结合的组合物。

  公开号：

  US04332820A1

文献信息

• Substituted benzonitriles and compositions for inhibiting viruses
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0034263A2

  公开（公告）日：1981-08-26

  Substituted benzonitriles of the formula wherein X represents an oxygen or sulfur atom; R'represents bromo, chloro, fluoro, phenoxy, alkylthio, alkylsulfinyl, alkylsulfonyl alkylaminosulfonyl, dialkylaminosulfonyl, benzoyl, alkoxy, alkyl, halogenated alkyl or acetyl; and R2 represents hydrogen, bromo, chloro, fluoro, or trifluoromethyl; and n represents the integer 1, 2, or 4, having antiviral activity are disclosed. Methods of use based on the antiviral activity of the compounds are also disclosed, as well as compositions which comprise a carrier in combination with a suitable antiviral active compound.

  式中的取代苯腈 其中，X 代表氧原子或硫原子；R'代表溴、氯、氟、苯氧基、烷硫基、烷基亚磺酰基、烷基磺酰基、烷基氨基磺酰基、二烷基氨基磺酰基、苯甲酰基、烷氧基、烷基、卤代烷基或乙酰基；以及 R2 代表氢、溴、氯、氟或三氟甲基；n 代表整数 1、2 或 4，这些化合物具有抗病毒活性。还公开了基于化合物抗病毒活性的使用方法，以及包含载体与合适的抗病毒活性化合物的组合物。
• EP0034263B1
  申请人：——

  公开号：EP0034263B1

  公开（公告）日：1984-09-26
• US4254144A
  申请人：——

  公开号：US4254144A

  公开（公告）日：1981-03-03
• US4332820A
  申请人：——

  公开号：US4332820A

  公开（公告）日：1982-06-01
• Substituted benzonitriles having antiviral activity
  申请人：The Dow Chemical Company

  公开号：US04332820A1

  公开（公告）日：1982-06-01

  Substituted benzonitriles having antiviral activity are disclosed. Methods of use based on the antiviral activity of the compounds are also disclosed, as well as compositions which comprise a carrier in combination with a suitable antiviral active compound.

  揭示了具有抗病毒活性的取代苯腈。基于这些化合物的抗病毒活性的使用方法也被揭示，以及包含载体与适当抗病毒活性化合物结合的组合物。