4-甲氧基-3-硝基苯-1-甲腈 | 175277-84-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲氧基-3-硝基苯-1-甲腈
• 英文名称: 4-methoxy-3-nitrobenzothioamide
• 英文别名: 4-Methoxy-3-nitrobenzenecarbothioamide
• CAS: 175277-84-6
• 化学式: C₈H₈N₂O₃S
• mdl: MFCD00276985
• 分子量: 212.229
• InChiKey: UJOANRRVCDTJTD-UHFFFAOYSA-N

物化性质

• 沸点：
  381.7±52.0 °C(Predicted)
• 密度：
  1.397±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  113
• 氢给体数：
  1
• 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

SDS

Name:	4-Methoxy-3-nitrobenzene-1-carbothioamide 97% Material Safety Data Sheet
Synonym:	4-Methoxy-3-nitrothiobenzamid
CAS:	175277-84-6

Section 1 - Chemical Product MSDS Name:4-Methoxy-3-nitrobenzene-1-carbothioamide 97% Material Safety Data Sheet
Synonym:4-Methoxy-3-nitrothiobenzamid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175277-84-6	4-Methoxy-3-nitrobenzene-1-carbothioam	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# 175277-84-6: 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: 197 - 200 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: C8H8N2O3S
Molecular Weight: 212

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
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# 175277-84-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methoxy-3-nitrobenzene-1-carbothioamide - 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# 175277-84-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175277-84-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175277-84-6 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：

  4-甲氧基-3-硝基苯-1-甲腈 在 palladium on activated charcoal N,N'-二琥珀酰亚胺基碳酸酯 、 水 、 氢气 、 溶剂黄146 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 乙腈 为溶剂， 反应 3.0h， 生成 2-chloro-N-[2-methoxy-5-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]phenyl]acetamide
  参考文献：
  名称：

  Compositions and Methods for Modulating a Kinase

  摘要：

  这项发明涉及化合物和方法，用于调节激酶信号级联中的一个或多个组分。

  公开号：

  US20120316148A1
• 作为产物：
  描述：

  4-甲氧基-3-硝基苯甲酰胺 在 劳森试剂 、 碳酸氢钠 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 反应 3.0h， 以76%的产率得到4-甲氧基-3-硝基苯-1-甲腈
  参考文献：
  名称：

  Compositions and Methods for Modulating a Kinase

  摘要：

  这项发明涉及化合物和方法，用于调节激酶信号级联中的一个或多个组分。

  公开号：

  US20120316148A1

文献信息

• COMPOSITIONS AND METHODS FOR MODULATING A KINASE
  申请人：Clevexel Pharma

  公开号：EP2718290B1

  公开（公告）日：2016-05-04
• US8937065B2
  申请人：——

  公开号：US8937065B2

  公开（公告）日：2015-01-20
• [EN] COMPOSITIONS AND METHODS FOR MODULATING A KINASE<br/>[FR] COMPOSITIONS ET PROCÉDÉ DE MODULATION D'UNE KINASE
  申请人：DYNAMIX PHARMACEUTICALS LTD

  公开号：WO2012172438A2

  公开（公告）日：2012-12-20

  The invention relates to compounds and methods for modulating components of a kinase signaling cascade.
• Compositions and Methods for Modulating a Kinase
  申请人：Becker Oren M.

  公开号：US20120316148A1

  公开（公告）日：2012-12-13

  The invention relates to compounds and methods for modulating one or more components of a kinase signaling cascade.

  这项发明涉及化合物和方法，用于调节激酶信号级联中的一个或多个组分。