2-[(5-氨基-1,3,4-噻二唑-2-基)硫代]-5-硝基苯甲腈 | 175135-68-9

• 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-[(5-氨基-1,3,4-噻二唑-2-基)硫代]-5-硝基苯甲腈
• 中文别名: 2-[硫代(5-氨基-1,3,4-三氮化合物)-5-硝化氰基苯
• 英文名称: 2-(5-amino-1,3,4-thiadiazol-2-ylthio)-5-nitrobenzonitrile
• 英文别名: 2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-5-nitrobenzonitrile；2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
• CAS: 175135-68-9
• 化学式: C₉H₅N₅O₂S₂
• mdl: MFCD00067812
• 分子量: 279.303
• InChiKey: JNPWQAVABOYLKJ-UHFFFAOYSA-N

物化性质

• 熔点：
  245-246
• 沸点：
  545.4±60.0 °C(Predicted)
• 密度：
  1.69±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 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：
  175
• 氢给体数：
  1
• 氢受体数：
  8

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：
  2934999090

SDS

Name:	2-[(5-Amino-1 3 4-thiadiazol-2-yl)thio]-5-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:	2-Amino-5-(2-cyano-4-nitrophenylthio)-1,3,4-thiadiazol
CAS:	175135-68-9

Section 1 - Chemical Product MSDS Name:2-[(5-Amino-1 3 4-thiadiazol-2-yl)thio]-5-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:2-Amino-5-(2-cyano-4-nitrophenylthio)-1,3,4-thiadiazol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175135-68-9	2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio	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# 175135-68-9: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 245 - 246 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: C9H5N5O2S2
Molecular Weight: 279.3

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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 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# 175135-68-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(5-Amino-1,3,4-thiadiazol-2-yl)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# 175135-68-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175135-68-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175135-68-9 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：

  3-溴苯甲酰氯 、 2-[(5-氨基-1,3,4-噻二唑-2-基)硫代]-5-硝基苯甲腈 以 吡啶 为溶剂， 反应 3.0h， 以57%的产率得到N-[5-(2-cyano-4-nitrophenylthio)-1,3,4-thiadiazol-2-yl]-3-bromobenzamide
  参考文献：
  名称：

  Design and Synthesis of New Heterocyclic Bcr-Abl Inhibitors

  摘要：

  DOI：

  10.1515/hc.2010.16.2-3.123
• 作为产物：
  描述：

  2-氯-5-硝基苯甲腈 、 2-氨基-5-巯基-1,3,4-噻二唑 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 2.5h， 以67%的产率得到2-[(5-氨基-1,3,4-噻二唑-2-基)硫代]-5-硝基苯甲腈
  参考文献：
  名称：

  Design and Synthesis of New Heterocyclic Bcr-Abl Inhibitors

  摘要：

  DOI：

  10.1515/hc.2010.16.2-3.123

文献信息

• Design and Synthesis of New Heterocyclic Bcr-Abl Inhibitors
  作者：Yong-Fei Chen,、Nanting Ni,、Minyong Li,、Peng-Fei Xu,、Binghe Wang,

  DOI：10.1515/hc.2010.16.2-3.123

  日期：2010.6