3-(环戊基氨甲酰基)苯硼酸新戊二醇酯 | 850567-45-2

• 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-(环戊基氨甲酰基)苯硼酸新戊二醇酯
• 中文别名: 3-(环戊基甲酰氨)苯基硼酸,新戊二醇酯；3-(环戊基甲酰氨)苯基硼酸, 新戊二醇酯
• 英文名称: N-cyclopentyl-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzamide
• CAS: 850567-45-2
• 化学式: C₁₇H₂₄BNO₃
• 分子量: 301.193
• InChiKey: MHKAPNIFTSTPDU-UHFFFAOYSA-N

物化性质

• 熔点：
  158-160

计算性质

• 辛醇/水分配系数(LogP)：
  2.13
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Cyclopentylaminocarbonyl)phenylboronic acid, neopentyl glycol ester
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-(Cyclopentylaminocarbonyl)phenylboronic acid, neopentyl glycol ester
CAS number: 850567-45-2

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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, refrigerated.
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: C17H24BNO3
Molecular weight: 301.2

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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：

  4-(trimethylsilyl)phenyl trifluoromethanesulfonate 、 3-(环戊基氨甲酰基)苯硼酸新戊二醇酯 在 dichloro(N-(diphenylphosphino)-N-isopropyl-1,1-diphenylphosphinamine) digold(I) 、 碘苯二乙酸 、 silver(I) 4-methylbenzenesulfonate 作用下， 以 1,1,2-三氯乙烷 为溶剂， 反应 10.0h， 以41%的产率得到3'-(cyclopentylcarbamoyl)-[1,1'-biphenyl]-4-yl trifluoromethanesulfonate
  参考文献：
  名称：

  金催化有机金属的氧化联芳基交叉偶联

  摘要：

  联芳基亲核试剂之间的偶联（AR δ-：arylboronates或芳基硅烷）和亲电（AR δ+：芳基卤化物）代表了碳-碳键形成的最新技术。这些反应中固有的官能团限制源于钯和镍催化剂对卤素，硼酸酯和碱敏感取代基的高催化反应性。在这里，我们报告了一般的二聚体金催化的芳基硼酸酯和芳基硅烷的氧化交叉偶联反应，而没有用于合成的外部碱，具有不对称联芳基的优异的官能团耐受性。两种偶合剂均易于获得，稳定且无毒。各种各样的（假）卤代和硼化偶合剂可以成功地应用于这种位点特定的联芳基偶合剂，具有前所未有的多功能性。简明地制备几种π共轭有机材料和药效基团已证实了其合成价值。

  DOI：

  10.1016/j.chempr.2019.07.023
• 作为产物：
  描述：

  3-(环戊基氨基羰基)苯硼酸 、 2,2-二甲基-1,3-丙二醇 以 乙醚 为溶剂， 生成 3-(环戊基氨甲酰基)苯硼酸新戊二醇酯
  参考文献：
  名称：

  金催化有机金属的氧化联芳基交叉偶联

  摘要：

  联芳基亲核试剂之间的偶联（AR δ-：arylboronates或芳基硅烷）和亲电（AR δ+：芳基卤化物）代表了碳-碳键形成的最新技术。这些反应中固有的官能团限制源于钯和镍催化剂对卤素，硼酸酯和碱敏感取代基的高催化反应性。在这里，我们报告了一般的二聚体金催化的芳基硼酸酯和芳基硅烷的氧化交叉偶联反应，而没有用于合成的外部碱，具有不对称联芳基的优异的官能团耐受性。两种偶合剂均易于获得，稳定且无毒。各种各样的（假）卤代和硼化偶合剂可以成功地应用于这种位点特定的联芳基偶合剂，具有前所未有的多功能性。简明地制备几种π共轭有机材料和药效基团已证实了其合成价值。

  DOI：

  10.1016/j.chempr.2019.07.023

文献信息

• 一种制备卤代联苯的方法
  申请人：南京大学

  公开号：CN109678681B

  公开（公告）日：2021-11-16

  一种制备卤代联苯类化合物的方法，它是以芳基硼酸酯和芳基硅烷试剂为原料，1,1,2‑三氯乙烷作为溶剂，醋酸碘苯作为氧化剂，对甲苯磺酸银作为银盐。在110℃下，N‑(二苯基磷烷基)‑N‑异丙基‑1,1‑二苯基膦胺双核金1a催化交叉偶联，高效合成卤代联芳基类化合物的方法。
• Gold-Catalyzed Oxidative Biaryl Cross-Coupling of Organometallics
  作者：Kai Liu、Nian Li、Yunyun Ning、Chengjian Zhu、Jin Xie

  DOI：10.1016/j.chempr.2019.07.023

  日期：2019.10

  without an external base for the synthesis, with excellent functional-group tolerance of asymmetric biaryls. Both coupling partners are readily available, bench-stable, and non-toxic. A broad array of (pseudo)halogenated and borylated coupling partners can be successfully applied to this site-specific biaryl coupling with unprecedented versatility. Its synthetic value has been substantiated by concise preparation

  联芳基亲核试剂之间的偶联（AR δ-：arylboronates或芳基硅烷）和亲电（AR δ+：芳基卤化物）代表了碳-碳键形成的最新技术。这些反应中固有的官能团限制源于钯和镍催化剂对卤素，硼酸酯和碱敏感取代基的高催化反应性。在这里，我们报告了一般的二聚体金催化的芳基硼酸酯和芳基硅烷的氧化交叉偶联反应，而没有用于合成的外部碱，具有不对称联芳基的优异的官能团耐受性。两种偶合剂均易于获得，稳定且无毒。各种各样的（假）卤代和硼化偶合剂可以成功地应用于这种位点特定的联芳基偶合剂，具有前所未有的多功能性。简明地制备几种π共轭有机材料和药效基团已证实了其合成价值。