4-丁氧基-3-氯苯基硼酸 | 480438-55-9

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-丁氧基-3-氯苯基硼酸
• 中文别名: 4-丁氧基-3-氯苯硼酸
• 英文名称: 4-butoxy-3-chlorophenylboronic acid
• 英文别名: (4-butoxy-3-chlorophenyl)boronic acid
• CAS: 480438-55-9
• 化学式: C₁₀H₁₄BClO₃
• mdl: MFCD04974064
• 分子量: 228.483
• InChiKey: AOKJNAVCTPBFPJ-UHFFFAOYSA-N

物化性质

• 熔点：
  147-151 °C (lit.)
• 沸点：
  376.1±52.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Butoxy-3-chlorophenylboronic 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: 4-Butoxy-3-chlorophenylboronic acid
CAS number: 480438-55-9

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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: C10H14BClO3
Molecular weight: 228.5

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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, hydrogen chloride.

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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-丁氧基-3-氯苯基硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 rongalite 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 、 二甲基亚砜 为溶剂， 反应 16.0h， 生成 1-butoxy-2-chloro-4-(1,1-difluoroprop-1-en-2-yl)benzene
  参考文献：
  名称：

  使用雕白粉作为掩蔽质子试剂通过温和的 SN2' 过程直接加氢脱氟 CF3-烯烃

  摘要：

  开发了一种简洁高效的加氢脱氟工艺用于合成偕二氟烯烃。该反应使用雕白粉作为掩蔽质子源，不需要任何额外的催化剂或还原剂。值得注意的是，同时具有末端双键和内部双键的三氟甲基烯烃与该过程兼容，可用于更广泛的底物。成功的后期药物功能化和克级合成被用来证明这种方法的可行性。

  DOI：

  10.1021/acs.orglett.3c00645

文献信息

• TRPV3 Modulators
  申请人：Clapham Bruce

  公开号：US20120245124A1

  公开（公告）日：2012-09-27

  Disclosed herein are modulators of TRPV3 of formula (I) wherein X 1 , X 2 , R 1 , R 2 , R x , and n are as defined in the specification. Compositions comprising such compounds and methods for treating conditions and disorders using such compounds and compositions are also presented.

  本文披露了具有如下式（I）的TRPV3调节剂，其中X1、X2、R1、R2、Rx和n如规范中定义。还提供了包含这种化合物的组合物以及使用这种化合物和组合物治疗疾病和疾病的方法。
• TRPV3 modulators
  申请人：Clapham Bruce

  公开号：US09012651B2

  公开（公告）日：2015-04-21

  Disclosed herein are modulators of TRPV3 of formula (I) wherein X1, X2, R1, R2, Rx, and n are as defined in the specification. Compositions comprising such compounds and methods for treating conditions and disorders using such compounds and compositions are also presented.

  本文揭示了TRPV3调节剂的化学式（I），其中X1、X2、R1、R2、Rx和n的定义如规范中所述。还提供了包含这种化合物的组合物以及使用这种化合物和组合物治疗疾病和病症的方法。
• Removal of Sphingosine 1-Phosphate Receptor-3 (S1P₃) Agonism is Essential, But Inadequate to Obtain Immunomodulating 2-Aminopropane-1,3-diol S1P₁ Agonists with Reduced Effect on Heart Rate
  作者：Maiko Hamada、Mitsuharu Nakamura、Masatoshi Kiuchi、Kaoru Marukawa、Ayumi Tomatsu、Kyoko Shimano、Noriko Sato、Kunio Sugahara、Mahoko Asayama、Kan Takagi、Kunitomo Adachi

  DOI：10.1021/jm901776q

  日期：2010.4.22

  A series of 2-substituted 2-aminopropane-1,3-diols having a biphenyl moiety and their phosphate esters were synthesized to obtain sphingosine 1-phosphate receptor-1 (S1P(1)) receptor agonists with potent immunomodulatory activity accompanied by little or no effect on heart rate. Many of the synthesized compounds sufficiently decreased the number of peripheral blood lymphocytes. Some of the phosphates had potent agonism at S1P(1) but no agonism at S1P(3), which had been reported to be a receptor responsible for heart rate reduction. Although high S1P(1)/S1P(3) selectivity was considered to be favorable to reduce the effect on heart rate, almost all the phosphates showed a remarkable heart rate lowering effect in vivo. The results suggest that other factors in addition to S1P(3) agonism should be responsible for the heart rate reduction caused by S1P(1) agonists. Only 2-amino-2-[2-[2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl]propane-1,3-diol (6d) was identified as a desired S1P(1) receptor agonist having both the immunomodulatory activity and an attenuated effect on heart rate by a unique screening flow using in vivo evaluating systems primarily.
• Direct Hydrodefluorination of CF₃-Alkenes via a Mild S_N2′ Process Using Rongalite as a Masked Proton Reagent
  作者：Xiang-Long Chen、Dong-Sheng Yang、Bo-Cheng Tang、Chun-Yan Wu、Huai-Yu Wang、Jin-Tian Ma、Shi-Yi Zhuang、Zhi-Cheng Yu、Yan-Dong Wu、An-Xin Wu

  DOI：10.1021/acs.orglett.3c00645

  日期：——

  concise and efficient hydrodefluorination process was developed for the synthesis of gem-difluoroalkenes. This reaction employs rongalite as a masked proton source and does not require any additional catalysts or reductants. Notably, trifluoromethyl alkenes having both terminal and internal double bonds are compatible with this process, allowing for a wider range of substrates. The successful late-stage

  开发了一种简洁高效的加氢脱氟工艺用于合成偕二氟烯烃。该反应使用雕白粉作为掩蔽质子源，不需要任何额外的催化剂或还原剂。值得注意的是，同时具有末端双键和内部双键的三氟甲基烯烃与该过程兼容，可用于更广泛的底物。成功的后期药物功能化和克级合成被用来证明这种方法的可行性。