2-氰基苯并吗啉 | 86267-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 2-氰基苯并吗啉
• 中文别名: 3,4-二氢-2H-1,4-苯并噁嗪-2-甲腈
• 英文名称: 3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
• 英文别名: 3,4-dihydro-2H-1,4-benzoxazin-2-carbonitril；3,4-dihydro-2H-benzo[1,4]oxazine-2-carbonitrile
• CAS: 86267-86-9
• 化学式: C₉H₈N₂O
• 分子量: 160.175
• InChiKey: YSTANLOUKDVPGJ-UHFFFAOYSA-N

物化性质

• 熔点：
  63 °C
• 沸点：
  120 °C(Press: 0.003 Torr)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  45
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Name:	3 4-Dihydro-2H-1 4-benzoxazine-2-carbonitrile Material Safety Data Sheet
Synonym:	None Known
CAS:	86267-86-9

Section 1 - Chemical Product MSDS Name:3 4-Dihydro-2H-1 4-benzoxazine-2-carbonitrile Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
86267-86-9	3,4-Dihydro-2H-1,4-benzoxazine-2-carbo	97+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Chronic:
Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 86267-86-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Red
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 64 - 67 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: C9H8N2O
Molecular Weight: 160.18

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Acid chlorides, strong reducing agents, strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 86267-86-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dihydro-2H-1,4-benzoxazine-2-carbonitrile - 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.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 86267-86-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 86267-86-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 86267-86-9 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：

  2-氰基苯并吗啉 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 以63.1%的产率得到3,4-二氢-2H-1,4-苯并嗪-2-甲胺
  参考文献：
  名称：

  [EN] NOVEL BENZYL SULFONAMIDE COMPOUNDS USEFUL AS MOGAT-2 INHIBITORS
  [FR] NOUVEAUX COMPOSÉS DE BENZYLSULFONAMIDE UTILES EN TANT QU'INHIBITEURS DE MOGAT-2

  摘要：

  本发明提供了式I的化合物。其中R1、L和A如本文所述，或其药用盐，制备该化合物的方法，以及使用该化合物治疗高甘油三酯血症等疾病的方法。

  公开号：

  WO2014074365A1
• 作为产物：
  描述：

  3,4-二氢-2H-4-苯并噁嗪-2-羧酰胺 在 三氯氧磷 作用下， 以 吡啶 为溶剂， 生成 2-氰基苯并吗啉
  参考文献：
  名称：

  2-（2-咪唑啉基）取代的2,3-二氢-4 H -1,4-苯并噻嗪和3,4-二氢-2 H -1,4-苯并恶嗪的合成

  摘要：

  已经进行了2-（2-咪唑啉基）-1，4-苯并二恶烷的苯并恶嗪，苯并噻吨和苯并噻嗪衍生物的合成的研究。

  DOI：

  10.1002/jhet.5570220143

文献信息

• Chromanylurea compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor and uses thereof
  申请人：Gomtsyan Arthur

  公开号：US20060128689A1

  公开（公告）日：2006-06-15

  Compounds that are antagonists of the VR1 receptor, having formula (I) or a pharmaceutically acceptable salt, prodrug, or salt of a prodrug thereof, wherein A 1 , A 2 , A 3 , A 4 , R 7 , R 8 , R 9 , X, Y, Z, L, n, and m, are as defined herein, and are useful in disorders prevented or ameliorated by inhibiting the VR1 receptor.

  对VR1受体拮抗剂，其化学式为(I)或其药用可接受的盐、前药或前药的盐，其中A1、A2、A3、A4、R7、R8、R9、X、Y、Z、L、n和m的定义如本文所述，并且在通过抑制VR1受体预防或改善的疾病中具有用处。
• CHROMANYLUREA COMPOUNDS THAT INHIBIT VANILLOID RECEPTOR SUBTYPE 1 (VR1) RECEPTOR AND USES THEREOF
  申请人：Gomtsyan Arthur

  公开号：US20110152250A1

  公开（公告）日：2011-06-23

  Compounds that are antagonists of the VR1 receptor, having formula (I) or a pharmaceutically acceptable salt, prodrug, or salt of a prodrug thereof, wherein A 1 , A 2 , A 3 , A 4 , R 7 , R 8 , R 9 , X, Y, Z, L, n, and m, are as defined herein, and are useful in disorders prevented or ameliorated by inhibiting the VR1 receptor.

  具有以下式子（I）或其药学上可接受的盐、前药或前药的盐的拮抗VR1受体的化合物，在其中A1、A2、A3、A4、R7、R8、R9、X、Y、Z、L、n和m如本文所定义，并且在抑制VR1受体有益于预防或改善疾病。
• NOVEL BENZYL SULFONAMIDE COMPOUNDS USEFUL AS MOGAT-2 INHIBITORS
  申请人：ELI LILLY AND COMPANY

  公开号：US20150284404A1

  公开（公告）日：2015-10-08

  The present invention provides compounds of Formula I. Wherein R1, L, and A are as described herein, or a pharmaceutical salt thereof, processes for preparing the compounds, and methods of treating a condition, such as hypertriglyceridemia, using the compounds.

  本发明提供了公式I的化合物。其中R1，L和A如此描述，或其药用盐，制备所述化合物的方法，以及使用所述化合物治疗高甘油三酯血症等疾病的方法。
• Benzyl sulfonamide compounds useful as MoGAT-2 inhibitors
  申请人：Eli Lilly and Company

  公开号：US09416138B2

  公开（公告）日：2016-08-16

  The present invention provides compounds of Formula I. Wherein R1, L, and A are as described herein, or a pharmaceutical salt thereof, processes for preparing the compounds, and methods of treating a condition, such as hypertriglyceridemia, using the compounds.

  本发明提供了式I的化合物。其中R1、L和A如本文所述，或其药用盐，制备该化合物的方法，以及使用该化合物治疗高甘油三酯血症等疾病的方法。
• MICROORGANISMS AND PROCESS FOR PRODUCING AMIDE COMPOUNDS
  申请人：Daicel Chemical Industries, Ltd.

  公开号：EP1055724A1

  公开（公告）日：2000-11-29

  A nitrile compound having a complicated structure (e.g., 2-hydroxy-4-methylthiobutyronitrile) is converted into an amide compound with high production efficiency, by using a novel microorganism of which the gene 16S rRNA has a specific base sequence. As the microorganism, Rhodococcus sp. Cr4 strain and Rhodococcus sp. Am8 strain or the like is employed.

  利用基因 16S rRNA 具有特定碱基序列的新型微生物，将结构复杂的腈化合物（如 2-羟基-4-甲硫基丁腈）高效转化为酰胺化合物。作为微生物，采用了 Rhodococcus sp.