(3-氰基苯基)乙酸甲酯 | 52798-00-2

• 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: (3-氰基苯基)乙酸甲酯
• 中文别名: 3-氰基苯乙酸甲酯
• 英文名称: (3-cyano-phenyl)-acetic acid methyl ester
• 英文别名: methyl 2-(3-cyanophenyl)acetate；Methyl (3-cyanophenyl)acetate
• CAS: 52798-00-2
• 化学式: C₁₀H₉NO₂
• mdl: MFCD04038679
• 分子量: 175.187
• InChiKey: SGEWFZYSRHJDRN-UHFFFAOYSA-N

物化性质

• 沸点：
  279.8±15.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存于室温、密封且干燥的环境中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl (3-cyanophenyl)acetate
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl (3-cyanophenyl)acetate
CAS number: 52798-00-2

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C10H9NO2
Molecular weight: 175.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (3-氰基苯基)乙酸甲酯 在 aluminum nickel 甲酸 作用下， 以 水 为溶剂， 反应 1.75h， 生成 3-甲酰基苯乙酸甲酯
  参考文献：
  名称：

  Methods of treatment using an EP2 selective receptor agonist

  摘要：

  本发明涉及使用EP2选择性受体激动剂治疗肺动脉高压、促进关节融合、促进肌腱和韧带修复、减少继发性骨折的发生、治疗缺血性坏死、促进软骨修复、促进肢体移植后的骨愈合、促进肝脏再生、促进伤口愈合、减少胃溃疡的发生、治疗高血压、促进牙齿珐琅质或手指甲和脚趾甲的生长、治疗青光眼、治疗眼高压以及修复由转移性骨疾病引起的损伤的方法。

  公开号：

  US20050203086A1
• 作为产物：
  描述：

  3-碘苯乙酸 在 C₁₈H₁₄CuIN₄ 作用下， 以 甲醇 、 乙醚 、 乙腈 为溶剂， 反应 25.0h， 生成 (3-氰基苯基)乙酸甲酯
  参考文献：
  名称：

  室温下光诱导的铜（I）催化芳香卤化物的氰化

  摘要：

  已经开发出在室温下第一光诱导的铜（I）催化的芳族卤化物的氰化。的SP 2氰化反应呈现突出的耐受性官能团，包括伯胺和羧酸，和化学选择性至S Ñ 2反应性烷基氯化物。机理研究表明，该反应是通过芳基卤化物与激发的氰化铜（I）催化中间体之间的单电子转移（SET）发生的。

  DOI：

  10.1002/adsc.201700213

文献信息

• [EN] AMINE SUBSTITUTED METHANESULFONAMIDE DERIVATIVES AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE MÉTHANESULFONAMIDE À SUBSTITUTION AMINE EN TANT QUE LIGANDS DES RÉCEPTEURS DES VANILLOÏDES
  申请人：GRUENENTHAL GMBH

  公开号：WO2013045451A1

  公开（公告）日：2013-04-04

  The invention relates to amine substituted methanesulfonamide derivatives of formula (I) as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及公式（I）的胺取代甲磺酰胺衍生物作为辣椒素受体配体，涉及含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• Aryl or N-heteroaryl Substituted Methanesulfonamide Derivatives as Vanilloid Receptor Ligands
  申请人：Gruenenthal GmbH

  公开号：US20130079377A1

  公开（公告）日：2013-03-28

  The invention relates to aryl or N-heteroaryl substituted methanesulfonamide derivatives as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及芳基或N-杂环芳基取代的甲磺酰胺衍生物作为辣椒素受体配体，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• Method for treating glaucoma
  申请人：Pfizer Inc.

  公开号：US06344485B1

  公开（公告）日：2002-02-05

  Methods of using prostaglandin agonists for the reduction of intraocular pressure, and accordingly glaucoma.

  使用前列腺素激动剂降低眼内压及相应青光眼的方法。
• Prostaglandin agonists and their use to treat bone disorders
  申请人：Pfizer Inc.

  公开号：US06498172B1

  公开（公告）日：2002-12-24

  This invention relates to prostaglandin agonists, methods of using such prostaglandin agonists, pharmaceutical compositions containing such prostaglandin agonists and kits containing such prostaglandin agonists. The prostaglandin agonists are useful for the treatment of bone disorders including osteoporosis.

  本发明涉及前列腺素受体激动剂、使用此类前列腺素受体激动剂的方法、含有此类前列腺素受体激动剂的药物组合物以及含有此类前列腺素受体激动剂的试剂盒。这些前列腺素受体激动剂可用于治疗包括骨质疏松症在内的骨骼疾病。
• [EN] ARYL OR N-HETEROARYL SUBSTITUTED METHANESULFONAMIDE DERIVATIVES AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE MÉTHANESULFONAMIDE SUBSTITUÉS PAR UN ARYLE OU N-HÉTÉROARYLE EN TANT QUE LIGANDS D'UN RÉCEPTEUR VANILLOÏDE
  申请人：GRUENENTHAL GMBH

  公开号：WO2013045447A1

  公开（公告）日：2013-04-04

  The invention relates to aryl or N-heteroaryl substituted methanesulfonamide derivatives of Formula (I) as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及公式（I）的芳基或N-杂环芳基取代的甲磺酰胺衍生物作为辣椒素受体配体，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。