5-phenyl-methoxy-2-nitrobenzonitrile | 38713-61-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-phenyl-methoxy-2-nitrobenzonitrile
• 英文别名: 5-(benzyloxy)-2-nitrobenzonitrile；2-nitro-5-phenylmethoxybenzonitrile
• CAS: 38713-61-0
• 化学式: C₁₄H₁₀N₂O₃
• 分子量: 254.245
• InChiKey: YPJNGWDUMUYHTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  78.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(Benzyloxy)-2-nitrobenzonitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-(Benzyloxy)-2-nitrobenzonitrile
CAS number: 38713-61-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C14H10N2O3
Molecular weight: 254.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-phenyl-methoxy-2-nitrobenzonitrile 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 以357 mg (96%)的产率得到2-硝基-5-羟基苯甲腈
  参考文献：
  名称：

  Substituted phenyl sulfonamides as selective .beta. 3 agonists for the

  摘要：

  取代苯磺酰胺是选择性的β3肾上腺素受体激动剂，几乎没有β1和β2肾上腺素受体活性，因此这些化合物能够增加细胞内脂解和能量消耗。因此，这些化合物在治疗2型糖尿病和肥胖症方面具有强大的活性。这些化合物还可以用于降低甘油三酯水平和胆固醇水平，或提高高密度脂蛋白水平，或减少肠道蠕动。此外，这些化合物可以用于减少神经源性炎症或作为抗抑郁剂。这些化合物是通过将氨基烷基苯磺酰胺与适当取代的烷基环氧化合物偶联而制备的。还公开了这些化合物在治疗糖尿病和肥胖症以及降低甘油三酯水平和胆固醇水平或提高高密度脂蛋白水平或增加肠道蠕动方面的用途的组合物和方法。

  公开号：

  US05451677A1
• 作为产物：
  描述：

  5-羟基-2-硝基苯甲醛 生成 5-phenyl-methoxy-2-nitrobenzonitrile
  参考文献：
  名称：

  Elslager,E.F. et al., Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 759 - 773

  摘要：

  DOI：
• 作为试剂：
  描述：

  5-苯氧基-2-硝基苯甲醛 、 盐酸羟胺 、 、 三聚氯氰 、 盐酸 在 水 、 oxime 、 乙酸乙酯 、 Brine 、 magnesium sulfate 、 ethyl acetate n-hexane 、 5-phenyl-methoxy-2-nitrobenzonitrile 作用下， 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以gave 17.83 g (81%) of 5-(benzyloxy)-2-nitrobenzonitrile (compound 28B) as a colorless solid的产率得到5-phenyl-methoxy-2-nitrobenzonitrile
  参考文献：
  名称：

  GLUCOKINASE ACTIVATORS

  摘要：

  本发明提供了用于与葡萄糖激酶一起使用的化合物、制药组合物、试剂盒和方法，其中包括所述化合物中选自以下组的化合物：其中所述变量如本文所定义。

  公开号：

  US20070244169A1

文献信息

• [EN] SUBSTITUTED INDAZOLE DERIVATIVES ACTIVE AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'INDAZOLE SUBSTITUÉS ACTIFS EN TANT QU'INHIBITEURS DE KINASES
  申请人：NERVIANO MEDICAL SCIENCES SRL

  公开号：WO2010069966A1

  公开（公告）日：2010-06-24

  Substituted indazole derivatives of formula (I) and pharmaceutically acceptable salts thereof, as defined in the specification, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful in therapy in the treatment of diseases associated with a deregulated protein kinase activity, like cancer.

  公开了公式（I）的取代吲唑衍生物及其药用盐，如规范中所定义的，其制备方法和包含它们的药物组合物；本发明的化合物可能在治疗与蛋白激酶活性失调相关的疾病，如癌症方面有用。
• Novel bicyclic urea derivatives useful in the treatment of cancer and other disorders
  申请人：Dumas Jacques

  公开号：US20050038031A1

  公开（公告）日：2005-02-17

  This invention relates to novel diaryl ureas, pharmaceutical compositions containing such compounds and the use of those compounds or compositions for treating hyper-proliferative and angiogenesis disorders, as a sole agent or in combination with cytotoxic therapies.

  本发明涉及新型二芳基脲、含有这些化合物的药物组合物以及使用这些化合物或组合物治疗过度增殖和血管生成障碍的方法，可以作为单一药物或与细胞毒性治疗联合使用。
• Bicyclic urea derivatives useful in the treatment of cancer and other disorders
  申请人：Bayer Healthcare LLC

  公开号：US08076488B2

  公开（公告）日：2011-12-13

  This invention relates to novel diaryl ureas, pharmaceutical compositions containing such compounds and the use of those compounds or compositions for treating hyper-proliferative and angiogenesis disorders, as a sole agent or in combination with cytotoxic therapies.

  本发明涉及新型二芳基脲、含有此类化合物的制药组合物及其用于治疗增殖过度和血管生成障碍的作用，可以作为唯一药剂或与细胞毒性治疗联合使用。
• SUBSTITUTED INDAZOLE DERIVATIVES ACTIVE AS KINASE INHIBITORS
  申请人：Menichincheri Maria

  公开号：US20110281843A1

  公开（公告）日：2011-11-17

  Substituted indazole derivatives of formula (I) and pharmaceutically acceptable salts thereof, as defined in the specification, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful in therapy in the treatment of diseases associated with a deregulated protein kinase activity, like cancer.

  本发明揭示了公式（I）的取代吲唑衍生物及其药学上可接受的盐，以及它们的制备方法和包含它们的制药组合物；本发明的化合物可能在治疗与蛋白激酶活性失调相关的疾病，如癌症方面有用。
• WO2007/75847
  申请人：——

  公开号：——

  公开（公告）日：——