3-溴-4-(羟基甲基)苯甲腈 | 90110-98-8

• 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-溴-4-(羟基甲基)苯甲腈
• 中文别名: 2-溴-4-氰基苄醇；2-溴-4-氰基苯甲醇
• 英文名称: 3-bromo-4-(hydroxymethyl)benzonitrile
• CAS: 90110-98-8
• 化学式: C₈H₆BrNO
• 分子量: 212.046
• InChiKey: LMKVEJWFFPCGJC-UHFFFAOYSA-N

物化性质

• 沸点：
  331.9±32.0 °C(Predicted)
• 密度：
  1.67±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090
• 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: 3-Bromo-4-(hydroxymethyl)benzonitrile
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-Bromo-4-(hydroxymethyl)benzonitrile
CAS number: 90110-98-8

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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: C8H6BrNO
Molecular weight: 212.0

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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, hydrogen bromide.

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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-溴-4-(羟基甲基)苯甲腈 在 lithium aluminium tetrahydride 、 四溴化碳 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 18.5h， 生成 tert-butyl [(Z)-{[3-bromo-4-(bromomethyl)benzyl]amino} {[( tert-butyloxy)carbonyl]amino}methylidene]carbamate
  参考文献：
  名称：

  [EN] COMPOSITIONS, METHODS, AND SYSTEMS FOR THE SYNTHESIS AND USE OF IMAGING AGENTS
  [FR] COMPOSITIONS, PROCÉDÉS ET SYSTÈMES DE SYNTHÈSE ET D'UTILISATION D'AGENTS D'IMAGERIE

  摘要：

  公开号：

  WO2013036869A3
• 作为产物：
  描述：

  2,4-二溴苯甲酸 在 lithium aluminium tetrahydride 、 四(三苯基膦)钯 、 氯化亚砜 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 3-溴-4-(羟基甲基)苯甲腈
  参考文献：
  名称：

  COMPOUND FOR IMMUNE MODULATION, USE THEREOF AND PHARMACEUTICAL COMPOSITION COMPRISING SAME

  摘要：

  公开号：

  EP3048103B1

文献信息

• [EN] BORON-CONTAINING SMALL MOLECULES AS ANTIPROTOZOAL AGENTS<br/>[FR] PETITES MOLÉCULES CONTENANT DU BORE EN TANT QU'AGENTS ANTI-PROTOZOAIRES
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2011022337A1

  公开（公告）日：2011-02-24

  This invention provides novel compounds of the following formula useful for treating protozoal infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent.

  这项发明提供了以下公式的新化合物，用于治疗原虫感染，包含这些化合物的药物组合物，以及这些化合物与至少一种额外治疗有效药剂的组合。
• Protection of the Benzoxaborole Moiety: Synthesis and Functionalization of Zwitterionic Benzoxaborole Complexes
  作者：James M. Gamrat、Giulia Mancini、Sarah J. Burke、Rebecca C. Colandrea、Nicholas R. Sadowski、Bryan C. Figula、John W. Tomsho

  DOI：10.1021/acs.joc.8b00677

  日期：2018.6.1

  incompatible reactions (oxidations, substitutions, and mild reductions) to be achieved in the presence of the benzoxaborole moiety. 3-(N,N-Dimethylamino)-1-propanol was determined to be useful in one-step sequences and is readily cleaved upon workup. Two other groups, N-methylsalicylidenimine and 2-[1-(methylimino)ethyl]phenol, are suitable for multistep syntheses. Deprotection with mild aqueous acid

  报道了三个苯并氧杂硼杂环保护基的合成和实用性。这些保护基团提高了有机溶解度，并在存在苯并氧杂硼烷部分的情况下实现了不相容的反应（氧化，取代和轻度还原）。经确定3-（N，N-二甲基氨基）-1-丙醇可用于一步步骤，并且在后处理时容易裂解。另外两个组，N-甲基水杨亚胺和2- [1-（甲基亚氨基）乙基]苯酚适用于多步合成。用弱酸水溶液脱保护可高产率地进行无色谱分离的苯并氧杂硼烷。
• [EN] PROTECTIVE GROUPS AND METHODS FOR PROTECTING BENZOXABOROLES OR OXABOROLES<br/>[FR] GROUPES PROTECTEURS ET PROCÉDÉS DE PROTECTION DE BENZOXABOROLES OU D'OXABOROLES
  申请人：UNIV OF THE SCIENCES

  公开号：WO2019173814A1

  公开（公告）日：2019-09-12

  The present invention relates in part protective groups that can be used to reversibly protect benzoxaboroles and/or oxaboroles and yield the corresponding protected complexes. The invention further relates to the use of these protective groups to protect benzoxaboroles and/or oxaboroles.

  本发明部分涉及可用于可逆保护苯并硼酮和/或氧硼酮并产生相应保护复合物的保护基。本发明还涉及使用这些保护基来保护苯并硼酮和/或氧硼酮。
• [EN] BORON-CONTAINING SMALL MOLECULES AS ANTI-PROTOZOAL AGENTS<br/>[FR] PETITES MOLÉCULES CONTENANT DU BORE EN TANT QU'AGENTS ANTIPROTOZOAIRES
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2010045503A1

  公开（公告）日：2010-04-22

  This invention provides, among other things, novel compounds useful for treating protozoal infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent.

  这项发明提供了用于治疗原虫感染的新型化合物，包含这些化合物的药物组合物，以及这些化合物与至少一种额外治疗有效剂的组合。
• A General Method for Selective Recognition of Monosaccharides and Oligosaccharides in Water
  作者：Roshan W. Gunasekara、Yan Zhao

  DOI：10.1021/jacs.6b10773

  日期：2017.1.18

  Molecular recognition of carbohydrates plays vital roles in biology but has been difficult to achieve with synthetic receptors. Through covalent imprinting of carbohydrates in boroxole-functionalized cross-linked micelles, we prepared nanoparticle receptors for a wide variety of mono- and oligosaccharides. The boroxole functional monomer bound the sugar templates through cis-1,2-diol, cis-3,4-diol

  碳水化合物的分子识别在生物学中起着至关重要的作用，但很难通过合成受体实现。通过硼烷官能化交联胶束中碳水化合物的共价印记，我们制备了多种单糖和寡糖的纳米颗粒受体。硼烷功能单体通过 cis-1,2-diol、cis-3,4-diol 和 trans-4,6-diol 结合糖模板。蛋白质大小的纳米粒子对水中的 d-己醛糖显示出优异的选择性，具有亚毫摩尔级的结合亲和力，并完全区分了三种生物学上重要的己糖（葡萄糖、甘露糖和半乳糖）。由于增强的疏水相互作用，具有非极性苷元的糖苷显示出更强的结合。寡糖的区别在于它们的单糖结构单元，