3-氰甲基苯甲酸 | 5689-33-8

• 物质功能分类: 有机原料 - 酮类化合物
• 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: 3-氰甲基苯甲酸
• 中文别名: 3-(氰基甲基)苯甲酸
• 英文名称: 3-(cyanomethyl)benzoic acid
• CAS: 5689-33-8
• 化学式: C₉H₇NO₂
• mdl: MFCD08234486
• 分子量: 161.16
• InChiKey: DATIHVJZEPOWPT-UHFFFAOYSA-N

物化性质

• 熔点：
  175-176℃ (ethanol, 25% )
• 沸点：
  371.6±25.0 °C(Predicted)
• 密度：
  1.257±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  61.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 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：
  2-8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Cyanomethyl)benzoic 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: 3-(Cyanomethyl)benzoic acid
CAS number: 5689-33-8

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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: C9H7NO2
Molecular weight: 161.2

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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：

  3-氰甲基苯甲酸 在 硫酸 、 水 作用下， 反应 18.0h， 生成 3-(羧基甲基)苯甲酸
  参考文献：
  名称：

  [EN] SUBSTITUTED AMINOBUTYRIC DERIVATIVES AS NEPRILYSIN INHIBITORS
  [FR] DÉRIVÉS AMINOBUTYRIQUES SUBSTITUÉS EN TANT QU'INHIBITEURS DE NÉPRILYSINE

  摘要：

  公开号：

  WO2010136474A3
• 作为产物：
  描述：

  3-(溴甲基)苯甲酸甲酯 在 sodium hydroxide 、 sodium iodide 作用下， 以 甲醇 、 水 、 乙酸乙酯 、 丙酮 为溶剂， 生成 3-氰甲基苯甲酸
  参考文献：
  名称：

  2,3,4-trinor-1,5-inter-meta-phenylene-prostacyclin compounds useful in

  摘要：

  本发明涉及公式（I）的新型2,3,4-三脱氧-1,5-互-m-苯撑-PGI.sub.2衍生物，其中A代表羧基，氰基，四唑基或--COOR.sup.3或--CONR.sup.1R.sup.2; R.sup.3是C.sub.1-4烷基或药理学可接受阳离子的等效物; R.sup.1和R.sup.2分别代表氢，苯基; C.sub.1-5烷基，可选地被羧基，羟基，苯基或C.sub.2-5烷氧羰基取代; 或C.sub.1-4烷基磺酰基; 或R.sup.1和R.sup.2共同形成一个包含3-6个碳原子的α,ω-烷基链; B代表氧或亚甲基; Y是可选溴代乙烯基或--C.tbd.C--基团: R.sup.4代表氢或四氢吡喃-2-基; R.sup.5代表含有5-9个碳原子的烷基，其可以被一个或多个氧原子或--CH.dbd.CH--或--C.tbd.C--基团中断，并/或可选地被卤素取代; 或可选地被卤素或三氟甲基取代的苯氧甲基基团; 或含有3-5个碳原子的烯酰氧甲基基团; R.sup.6是氢或C.sub.1-4烷基; R.sup.7代表氢，卤素，氰基，C.sub.1-4烷基或C.sub.1-4烷氧基; R.sup.8是氢，卤素，氰基，硝基，羟基或C.sub.2-5烷酰胺基; 前提是，如果R.sup.5代表未被氧原子或--CH.dbd.CH--或--C.tbd.C--基团中断的含有5-9个碳原子的烷基; 或可选地被卤素或三氟甲基取代的苯氧甲基基团，则R.sup.7或R.sup.8中的任一项不是氢，或A不是羧基或--COOR.sup.3，以及其制备方法。公式I的新化合物表现出长时间的细胞保护和抑制聚集以及低的降压效应，并且在活性的持续时间方面优于前列环素。

  公开号：

  US04638002A1

文献信息

• Selective α‐Monomethylation by an Amine‐Borane/ <i>N</i> , <i>N</i> ‐Dimethylformamide System as the Methyl Source
  作者：Hui‐Min Xia、Feng‐Lian Zhang、Tian Ye、Yi‐Feng Wang

  DOI：10.1002/anie.201804794

  日期：2018.9.3

  A new and practical α‐monomethylation strategy using an amine‐borane/N,N‐dimethylformamide (R3N‐BH3/DMF) system as the methyl source was developed. This protocol has been found to be effective in the α‐monomethylation of arylacetonitriles and arylacetamides. Mechanistic studies revealed that the formyl group of DMF delivered the carbon and one hydrogen atoms of the methyl group, and R3N‐BH3 donated

  开发了一种新的实用的α-单甲基化策略，该方法使用胺-硼烷/ N，N-二甲基甲酰胺（R 3 N-BH 3 / DMF）系统作为甲基来源。已发现该方案对芳基乙腈和芳基乙酰胺的α-单甲基化有效。机理研究表明，DMF的甲酰基传递了碳原子和甲基的一个氢原子，而R 3 N-BH 3则贡献了其余的两个氢原子。如此独特的反应路径使得使用Me 2 NH-BH 3 / d可控制地组装CDH 2，CD 2 H和CD 3单元。7 ‐ DMF ，Me 3 N‐BD 3 / DMF和Me 3 N‐BD 3 / d 7 ‐ DMF系统。证实了该方法在抗炎药氟比洛芬及其各种氘标记衍生物的简便合成中的进一步应用。
• [EN] EXO-AZA SPIRO INHIBITORS OF MENIN-MLL INTERACTION<br/>[FR] INHIBITEURS SPIRO EXO-AZA DE L'INTERACTION MÉNINE-MLL
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2019120209A1

  公开（公告）日：2019-06-27

  Provided are compounds of Formula (I), pharmaceutical compositions comprising such compounds, and their use as menin/MLL protein/protein interaction inhibitors, useful for treating diseases such as cancer, myelodysplastic syndrome (MDS) and diabetes.

  提供的是式（I）的化合物，包括这些化合物的药物组合物，以及它们作为menin/MLL蛋白质/蛋白质相互作用抑制剂的用途，用于治疗癌症、骨髓增生异常综合征（MDS）和糖尿病等疾病。
• [EN] INHIBITORS OF CD40-CD154 BINDING<br/>[FR] INHIBITEURS DE LIAISON CD40-CD154
  申请人：TONIX PHARMACEUTICALS HOLDING CORP

  公开号：WO2020210831A1

  公开（公告）日：2020-10-15

  Disclosed herein are compounds including pharmaceutically acceptable salts, esters, prodrugs, hydrates and tautomers thereof which modulate the interactions of CD-40-CD40L. The compounds are useful for treating, ameliorating or preventing an autoimmune disease, inflammatory disease, or other immune-related disease in a patient in need of treatment.

  本文披露了包括药用可接受的盐、酯、前药、水合物和互变异构体在内的化合物，这些化合物调节CD-40-CD40L的相互作用。这些化合物可用于治疗、改善或预防患有自身免疫疾病、炎症性疾病或其他免疫相关疾病的患者。
• Ligand-Free Palladium-Catalyzed Hydroxycarbonylation of Aryl Halides under Ambient Conditions: Synthesis of Aromatic Carboxylic Acids and Aromatic Esters
  作者：Wei Han、Fengli Jin、Qing Zhou

  DOI：10.1055/s-0034-1380497

  日期：——

  halides. Aryl halides were readily converted into their corresponding aromatic carboxylic acids in high yields with high selectivity by ligand-free palladium-catalyzed hydroxycarbonylation at room temperature and atmospheric pressure. The new method is operationally simple and scalable. In addition, aromatic esters were easily synthesized through one-pot hydroxycarbonylation/alkylation with alkyl halides

  摘要 通过在室温和大气压下通过无配体的钯催化的羟羰基化，芳基卤化物易于以高收率高产率地转化为其相应的芳族羧酸。新方法操作简单且可扩展。另外，通过与烷基卤的一锅羟羰基化/烷基化容易地合成芳族酯。 通过在室温和大气压下通过无配体的钯催化的羟羰基化，芳基卤化物易于以高收率高产率地转化为其相应的芳族羧酸。新方法操作简单且可扩展。另外，通过与烷基卤的一锅羟羰基化/烷基化容易地合成芳族酯。
• [EN] USE OF DERIVATIVES OF 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONE AS INHIBITORS O FTEH ENZYME MYELOPEROXIDASE (MPO)<br/>[FR] UTILISATION DE DERIVES DE 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONES COMME INHIBITEURS DE L'ENZYME MYELOPEROXYDASE (MPO)
  申请人：ASTRAZENECA AB

  公开号：WO2004096781A1

  公开（公告）日：2004-11-11

  There is disclosed the use of a compound of formula (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  揭示了使用公式(I)中X、Y、W和Q如规范中定义的化合物及其药用盐，在制造药物中用于治疗或预防对髓过氧化物酶（MPO）抑制有益的疾病或症状。公开了某些公式(I)的新化合物及其药用盐，以及它们的制备方法。公式(I)的化合物是MPO抑制剂，因此在治疗或预防神经炎症性疾病中特别有用。