3-methyl-5-hydroximino-5,6,7,8-tetrahydrocinnoline | 184021-51-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3-methyl-5-hydroximino-5,6,7,8-tetrahydrocinnoline
• 英文别名: 3-methyl-7,8-dihydrocinnolin-5(6H)-one oxime；3-Methyl-5,6,7,8-tetrahydrocinnolin-5-one oxime；N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
• CAS: 184021-51-0
• 化学式: C₉H₁₁N₃O
• mdl: MFCD00831959
• 分子量: 177.206
• InChiKey: RQJCYFSGBHQJEV-UHFFFAOYSA-N

物化性质

• 熔点：
  219-220
• 沸点：
  441.2±34.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  58.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi

SDS

Name:	3-Methyl-5 6 7 8-tetrahydrocinnolin-5-one oxime 97% Material Safety Data Sheet
Synonym:
CAS:	184021-51-0

Section 1 - Chemical Product MSDS Name:3-Methyl-5 6 7 8-tetrahydrocinnolin-5-one oxime 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
184021-51-0	3-Methyl-5,6,7,8-tetrahydrocinnolin-5-	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 184021-51-0: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 219 - 220 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: C9H11N3O
Molecular Weight: 177

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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:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 184021-51-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-5,6,7,8-tetrahydrocinnolin-5-one oxime - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 184021-51-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 184021-51-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 184021-51-0 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

反应信息

• 作为反应物：
  描述：

  3-methyl-5-hydroximino-5,6,7,8-tetrahydrocinnoline 、 乙炔 在 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 140.0 ℃ 、100.0 kPa 条件下， 反应 12.0h， 以9.8%的产率得到
  参考文献：
  名称：

  Multi-channel annulation of acetylene with 3-methyl-7,8-dihydrocinnolin-5(6 H )-one oxime in the KOH/DMSO superbasic system

  摘要：

  Acetylene in the KOH/DMSO system (1 bar, 140 degrees C, 12 h) is annulated with 3-methyl-7,8-dihydrocinnolin-5(6H)-one oxime in several directions: along with the building up of pyrrole fragment over cyclohexane ring, transformation of the oxime function to the amino one occurs. This amine undergoes other annulations to form tricyclic compounds with pyridine moieties.

  DOI：

  10.1016/j.mencom.2017.07.007
• 作为产物：
  描述：

  1,2,3-环己烷三酮-1,3-二肟 在 一水合肼 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 70.25h， 生成 3-methyl-5-hydroximino-5,6,7,8-tetrahydrocinnoline
  参考文献：
  名称：

  异亚硝基酮与烯胺的反应形成吡咯啉-N-氧化物环，并获得某些转化的吡咯啉-N-氧化物

  摘要：

  DOI：

  10.1007/bf01176965

文献信息

• Formation of the pyrroline-N-oxide ring by the reaction of isonitrosoketones with enamines and some conversions of the pyrroline-N-oxides obtained
  作者：V. A. Samsonov、L. B. Volodarskii、I. Yu. Bagryanskaya、Yu. V. Gatilov

  DOI：10.1007/bf01176965

  日期：1996.8
• Multi-channel annulation of acetylene with 3-methyl-7,8-dihydrocinnolin-5(6 H )-one oxime in the KOH/DMSO superbasic system
  作者：Olga V. Petrova、Lyubov N. Sobenina、Igor A. Ushakov、Arsalan B. Budaev、Andrei V. Ivanov、Vladimir A. Samsonov、Aleksei Ya. Tikhonov、Boris A. Trofimov

  DOI：10.1016/j.mencom.2017.07.007

  日期：2017.7

  Acetylene in the KOH/DMSO system (1 bar, 140 degrees C, 12 h) is annulated with 3-methyl-7,8-dihydrocinnolin-5(6H)-one oxime in several directions: along with the building up of pyrrole fragment over cyclohexane ring, transformation of the oxime function to the amino one occurs. This amine undergoes other annulations to form tricyclic compounds with pyridine moieties.