(2-氰基苯氧基)乙酸 | 6574-95-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: (2-氰基苯氧基)乙酸
• 中文别名: (2-氰基苯氧基)-乙酸
• 英文名称: 2-cyanoyphenoxyacetic acid
• 英文别名: 2-cyanophenoxyacetic acid；(2-cyano-phenoxy)-acetic acid；(2-Cyan-phenoxy)-essigsaeure；(2-Cyanophenoxy)-acetic acid；(2-Cyanophenoxy)acetic acid；o-Cyanophenoxyessigsaeure；2-(2-Cyanophenoxy)acetic acid
• CAS: 6574-95-4
• 化学式: C₉H₇NO₃
• mdl: MFCD02257373
• 分子量: 177.159
• InChiKey: FNJPHLBTJIHHPG-UHFFFAOYSA-N

物化性质

• 熔点：
  181-182°
• 沸点：
  309.06°C (rough estimate)
• 密度：
  1.3312 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (2-Cyanophenoxy)acetic acid
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: (2-Cyanophenoxy)acetic acid
CAS number: 6574-95-4

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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: C9H7NO3
Molecular weight: 177.2

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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：

  (2-氰基苯氧基)乙酸 在 草酰氯 、 三乙胺 作用下， 以 乙醚 、 正己烷 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.75h， 生成 N-(2-(1H-benzo[d]imidazol-2-yl)ethyl)-2-(2-cyanophenoxy)acetamide
  参考文献：
  名称：

  Synthesis, Biological Evaluation, and Structure–Activity Relationships of Potent Noncovalent and Nonpeptidic Cruzain Inhibitors as Anti-Trypanosoma cruzi Agents

  摘要：

  The development of cruzain inhibitors has been driven by the urgent need to develop novel and more effective drugs for the treatment of Chagas' disease. Herein, we report the lead optimization of a class of noncovalent cruzain inhibitors, starting from an inhibitor previously cocrystallized with the enzyme (K(i) = 0.8 μM). With the goal of achieving a better understanding of the structure-activity relationships, we have synthesized and evaluated a series of over 40 analogues, leading to the development of a very promising competitive inhibitor (8r, IC50 = 200 nM, K(i) = 82 nM). Investigation of the in vitro trypanocidal activity and preliminary cytotoxicity revealed the potential of the most potent cruzain inhibitors in guiding further medicinal chemistry efforts to develop drug candidates for Chagas' disease.

  DOI：

  10.1021/jm401709b
• 作为产物：
  描述：

  水杨酰胺 在 sodium hydroxide 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 8.0h， 生成 (2-氰基苯氧基)乙酸
  参考文献：
  名称：

  由水杨酰胺合成1,4-苯并a氮杂-3,5（2H，4H）-二酮

  摘要：

  DOI：

  10.1023/b:cohc.0000014426.67249.88

文献信息

• [EN] PRMT5 INHIBITORS CONTAINING A DIHYDRO- OR TETRAHYDROISOQUINOLINE AND USES THEREOF<br/>[FR] INHIBITEURS DE LA PRMT5 CONTENANT UNE DIHYDRO- OU TÉTRAHYDRO-ISOQUINOLÉINE ET LEURS UTILISATIONS
  申请人：EPIZYME INC

  公开号：WO2014100730A1

  公开（公告）日：2014-06-26

  Described herein are compounds of Formula (A), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5- mediated disorders are also described.

  本文描述了式（A）的化合物，其药学上可接受的盐以及药物组合物。本发明的化合物对抑制PRMT5活性是有用的。还描述了利用这些化合物治疗PRMT5介导的疾病的方法。
• Modulators of indoleamine 2,3-dioxygenase and methods of using the same
  申请人：Combs P. Andrew

  公开号：US20060258719A1

  公开（公告）日：2006-11-16

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及色氨酸2,3-二氧化酶（IDO）的调节剂，以及其组合物和药用方法。
• [EN] COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF RESPIRATORY SYNCYTIAL VIRUS DISEASE<br/>[FR] COMPOSÉ POUR LE TRAITEMENT ET LA PROPHYLAXIE DE LA MALADIE DU VIRUS RESPIRATOIRE SYNCYTIAL
  申请人：HOFFMANN LA ROCHE

  公开号：WO2013020993A1

  公开（公告）日：2013-02-14

  A compound of formula (I), as well as pharmaceutically acceptable salt thereof, wherein R1 to R10, A, Q, X and Y are as defined in description and in claims, can be used as a medicament for the treatment of respiratory syncytial virus.

  式（I）的化合物，以及其药学上可接受的盐，其中R1至R10，A，Q，X和Y如描述和索赔中定义的，可用作治疗呼吸道合胞病毒的药物。
• HETEROCYCLIC COMPOUNDS
  申请人：Ishichi Yuji

  公开号：US20120088748A1

  公开（公告）日：2012-04-12

  Provided is a compound having a monoamine reuptake inhibitory activity, which is represented by the formula (I) wherein ring A is an optionally substituted 6-membered aromatic ring, ring B is the substituents on ring A are optionally bonded to form, together with ring A, an optionally substituted 9- or 10-membered aromatic fused ring, and other symbols are as defined in the specification, or a salt thereof.

  提供的是一种具有单胺再摄取抑制活性的化合物，其化学式表示为（I），其中环A是一个可选择取代的6元芳香环，环B是环A上的取代基可选择地与环A一起形成一个可选择取代的9或10元芳香融合环，其他符号如规范中定义的那样，或其盐。
• [EN] PREPARATION OF SURFACTANTS VIA CROSS-METATHESIS<br/>[FR] PRÉPARATION DE TENSIOACTIFS PAR MÉTATHÈSE CROISÉE
  申请人：MATERIA INC

  公开号：WO2015126462A1

  公开（公告）日：2015-08-27

  The present invention relates to compositions comprising 2-phenyl linear alkene benzenes or 2-phenyl linear alkene benzene sulfonates or 2-phenyl linear alkylbenzenes or 2-phenyl linear alkylbenzene sulfonates; where the benzene ring is optionally substituted with one or more groups designated R *, where R * is defined herein and to methods for making the same. This invention also relates to compositions, methods of making, use of, and articles of manufacuture comprising 2-ethoxylated hydroxymethylphenyl linear alkyl benzenes or 2-propoxylated hydroxymethylphenyl linear alkyl benzenes.

  本发明涉及包含2-苯基线性烯烃苯或2-苯基线性烯烃苯磺酸盐或2-苯基线性烷基苯或2-苯基线性烷基苯磺酸盐的组合物；其中苯环可以选择性地被一个或多个被指定为R*的基团取代，其中R*在此处被定义，并且涉及制备这些组合物的方法。本发明还涉及包含2-乙氧基羟甲基苯基线性烷基苯或2-丙氧基羟甲基苯基线性烷基苯的组合物、制备方法、使用方法和制造物品。