4-庚氧基苯硼酸 | 136370-19-9

• 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-庚氧基苯硼酸
• 中文别名: 4-正庚基苯硼酸
• 英文名称: (4-(heptyloxy)phenyl)boronic acid
• 英文别名: [4-(heptyloxy)phenyl]boronic acid；4-(n-heptoxy)phenylboronic acid；p-heptyloxyphenylboronic acid；4-heptoxyphenylboronic acid；4-Heptyloxyphenylboronic acid；(4-heptoxyphenyl)boronic acid
• CAS: 136370-19-9
• 化学式: C₁₃H₂₁BO₃
• 分子量: 236.119
• InChiKey: UHRONCCLURKEKO-UHFFFAOYSA-N

物化性质

• 沸点：
  381.9±44.0 °C(Predicted)
• 密度：
  1.03±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.72
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Heptyloxyphenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-Heptyloxyphenylboronic acid
Ingredient name:
CAS number: 136370-19-9

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H21BO3
Molecular weight: 236.1

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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.

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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-庚氧基苯硼酸 在 盐酸 、 palladium diacetate 、 potassium carbonate 作用下， 以 水 、 丙酮 为溶剂， 反应 6.0h， 生成 4-(3-formyl-4-hydroxyphenylazo)-4'-(n-heptoxy)-1,1'-biphenyl
  参考文献：
  名称：

  含偶氮苯的配体作为二色性染料的镍（II）和钯（II）配合物

  摘要：

  已经合成了许多配合物，其中有两种螯合的席夫碱偶氮苯衍生物，它们通过配位与中心镍（II）或钯（II）离子线性连接。这些化合物具有通式M II（OC 6 H 3 -2-CHNR-4- N ＝NC 6 H 4 -4-CO 2 Et）2 [M ＝ Ni； N ＝ 1。R = n -Bu（3c），n -C 6 H 13（3d），n -C 8 H 17（3e），n -C 12 H 25（3f），Ph（3g），OH（3h），C 6 H 4 -4-CO 2 Et（3i）。M = Pd；R = i -Pr（4a），t -Bu（4b），n -Bu（4c），n -C 6 H 13（4d），n -C 8 H 17（4e），n -C 12 H 25（4f），Ph（4g）]，M II [OC6 ħ 3 -2-CHN（Ñ -C 8 ħ 17）-4-N═NC 6 ħ 4 -4-CO 2（Ñ -C 8 ħ 17）] 2 [M

  DOI：

  10.1021/ic1000842
• 作为产物：
  描述：

  4-正庚氧基溴苯 在 正丁基锂 、 盐酸 作用下， 以 四氢呋喃 为溶剂， 生成 4-庚氧基苯硼酸
  参考文献：
  名称：

  Arylation of chloroanthraquinones by surprisingly facile Suzuki–Miyaura cross-coupling reactions

  摘要：

  研究发现，使用商用催化剂 Pd(PPh3)4 以及由 Pd(PPh3)2Cl2 和 PPh3 原位制备的 Pd(PPh3)4，氯蒽醌可与取代的苯基硼酸发生简单的铃木交叉偶联。

  DOI：

  10.3184/030823409x12586584303880

文献信息

• [EN] GLP-1 RECEPTOR MODULATORS<br/>[FR] NOUVEAUX MODULATEURS DU RÉCEPTEUR DU GLP-1
  申请人：CELGENE INTERNAT II SARL

  公开号：WO2016094729A1

  公开（公告）日：2016-06-16

  Compounds are provided that modulate the glucagon-like peptide 1 (GLP-1) receptor, as well as methods of their synthesis, and methods of their therapeutic and/or prophylactic use. Such compounds can act as modulators or potentiators of GLP-1 receptor on their own, or with incretin peptides such as GLP-1(7-36) and GLP-1(9-36), or with peptide-based therapies, such as exenatide and liraglutide, and have the following general structure (where "^^^^" represents either or both the R and S form of the compound) (I) where A, B, C, Y1, Y2, Z, R1, R2, R3, R4, R5, W1, n, p and q are as defined herein.

  提供了一些化合物，这些化合物可以调节胰高血糖素样肽1（GLP-1）受体，以及它们的合成方法，以及它们的治疗和/或预防使用方法。这类化合物可以单独作为GLP-1受体的调节剂或增强剂，或者与肠促胰岛素肽（如GLP-1(7-36)和GLP-1(9-36)）一起使用，或者与基于肽的治疗方法（如艾塞那肽和利拉鲁肽）一起使用，并具有以下一般结构（其中"^^^^"代表化合物的R和S形式中的一个或两个）(I) 其中A、B、C、Y1、Y2、Z、R1、R2、R3、R4、R5、W1、n、p和q的定义如下。
• [EN] NOVEL GLP-1 RECEPTOR MODULATORS<br/>[FR] NOUVEAUX MODULATEURS DU RÉCEPTEUR GLP-1
  申请人：RECEPTOS INC

  公开号：WO2014201172A1

  公开（公告）日：2014-12-18

  Compounds are provided that modulate the glucagon-like peptide 1 (GLP-1) receptor, as well as methods of their synthesis, and methods of their therapeutic and/or prophylactic use. Such compounds can act as modulators or potentiators of GLP-1 receptor on their own, or with incretin peptides such as GLP-1(7-36) and GLP-1(9-36), or with peptide-based therapies, such as exenatide and liraglutide, and have the following general structure (where "(Ⅰ)" represents either or both the R and S form of the compound): where A, B, C, Y1, Y2, Z, R1, R2, R3, R4, R5, W1, n, p and q are as defined herein.

  提供了一些化合物，这些化合物可以调节胰高血糖素样肽1（GLP-1）受体，以及它们的合成方法和治疗性及/或预防性使用方法。这些化合物可以单独作为GLP-1受体的调节剂或增强剂，或者与肠促胰岛素肽（如GLP-1(7-36)和GLP-1(9-36)）一起使用，或者与基于肽的治疗方法（如艾塞那肽和利拉鲁肽）一起使用，并具有以下一般结构（其中"(Ⅰ)"代表化合物的R和S形式中的一个或两个）：其中A、B、C、Y1、Y2、Z、R1、R2、R3、R4、R5、W1、n、p和q如本文所述定义。
• Brominated Thiophenes as Precursors in the Preparation of Brominated and Arylated Anthraquinones
  作者：Thies Thiemann、Yasuko Tanaka、Jesus Iniesta

  DOI：10.3390/molecules14031013

  日期：——

  Brominated anthraquinones can be synthesized directly from bromothiophenes when these are reacted with 1,4-naphthoquinones in the presence of meta-chloroperoxy-benzoic acid. The bromoanthraquinones are versatile building blocks in the preparation of arylated anthraquinones and of extended π-systems with interspersed anthraquinone units.

  当溴噻吩与 1,4-萘醌在间氯过氧苯甲酸存在下反应时，可以直接合成溴化蒽醌。溴蒽醌是制备芳基蒽醌和具有散布蒽醌单元的扩展 π 系统的通用构件。
• A highly efficient enzymic route to novel chiral liquid crystals based on 3-aryl-2-cycloalken-1-ones
  作者：Roger Brettle、David A. Dunmur、Louise D. Farrand、Charles M. Marson

  DOI：10.1039/c39940002305

  日期：——

  An enzymic route is used to produce novel chiral liquid crystals.

  一种酶促途径被用于生产新型手性液晶。
• Suzuki-Miyaura Reaction of Chloroarenes Using Pd(PPh₃)₄ as Catalyst
  作者：Thies Thiemann、Yasuko Tanaka、Soleiman Hisaindee、Maitha Kaabi

  DOI：10.3184/030823410x12624523028293

  日期：2010.1

  The reactivity of a number of chloroarenes was investigated and chloro–nitroarenes were found to undergo facile arylation with Pd(PPh₃)₄ / [Pd(PPh₃)₂Cl₂/n·PPh₃] as catalyst. Furthermore, 4–chlorobenzaldehyde underwent arylation under the conditions, albeit with a higher catalyst loading.

  研究人员对多种氯代烯烃的反应活性进行了调查，发现氯代硝基烯烃在 Pd(PPh3)4 / [Pd(PPh3)2Cl2/n-Ph3] 催化剂的作用下可发生简单的芳基化反应。此外，4-氯苯甲醛也在该条件下发生了芳基化反应，尽管催化剂负载量较高。