3-溴苯丙醇 | 65537-54-4

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醇
• 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-溴苯丙醇
• 中文别名: 3-(3-溴苯基)-1-丙醇
• 英文名称: 3-(3-bromophenyl)-propan-1-ol
• 英文别名: 3-(3-Bromophenyl)propan-1-ol
• CAS: 65537-54-4
• 化学式: C₉H₁₁BrO
• 分子量: 215.09
• InChiKey: GZLHIYBVSFUPND-UHFFFAOYSA-N

物化性质

• 沸点：
  299.9±15.0 °C(Predicted)
• 密度：
  1.410±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906299090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存放在室温、干燥密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(3-Bromophenyl)propan-1-ol
Synonyms: 3-(3-Bromophenyl)-1-propanol

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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-(3-Bromophenyl)propan-1-ol
CAS number: 65537-54-4

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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: C9H11BrO
Molecular weight: 215.1

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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, 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-溴苯丙醇 在 palladium on activated charcoal 盐酸 、 manganese(IV) oxide 、 sodium chlorite 、 sodium tetrahydroborate 、 sodium dihydrogenphosphate 、 copper(l) iodide 、 四(三苯基膦)钯 、 正丁基锂 、 sodium azide 、 samarium diiodide 、 2-甲基-2-丁烯 、 草酰氯 、 氰基磷酸二乙酯 、 水 、 氢气 、 戴斯-马丁氧化剂 、 氟化氢吡啶 、 二甲基亚砜 、 二乙胺 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醇 、 正己烷 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 叔丁醇 为溶剂， 反应 199.33h， 生成 11-hydroxy-3-aza-1(2,7)-naphthalena-7(1,3)-benzenacyclododecaphan-2-one
  参考文献：
  名称：

  Enzymatic Approach to Unnatural Glycosides with Diverse Aglycon Scaffolds Using Glycosyltransferase VinC

  摘要：

  Glycosyltransferase VinC was explored for a construction of glycoside libraries using dTDP-vicenisamine and structurally unrelated unnatural aglycons, and new unnatural vicenisaminides were successfully constructed. Structural elements of aglycon recognition by VinC were proposed by modeling studies and were confirmed by the success of transglycosylation upon a designed aglycon.

  DOI：

  10.1021/ja042848j
• 作为产物：
  描述：

  ethyl 3-bromo-cinnamate 在 lithium aluminium tetrahydride 、 palladium on activated charcoal 、 氢气 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 17.0h， 生成 3-溴苯丙醇
  参考文献：
  名称：

  对PPARδ-RXR具有异二聚体选择性的自然产物启发的RXR激动剂的发现和合成孔径雷达。

  摘要：

  已知的天然产物，甲醛B被确定为类维生素X受体（RXR）α的激动剂。从厚朴木兰中分离出甲醛B（木兰科），并与更有效的类似物合成以筛选其RXRα激动活性。氧化甲醛B的结构优化导致候选分子的开发，该分子的效能提高了440倍。受体-配体对接模拟表明，在该研究中合成的类似物中，该分子与RXRα的配体结合域具有最高的亲和力。此外，在萤光素酶报告基因分析中，使用PPAR响应元件驱动的报告基因（PPRE-卢克）。RXR和PPARδ的拮抗剂均显着抑制了分子​​的PPARδ活性，而GW501516的活性不受RXR拮抗剂的影响。此外，在使用Gal4杂交系统的报告基因分析中，该分子表现出特别弱的PPARδ激动活性。因此，获得的数据表明，优化分子的弱PPARδ激动活性通过其自身的RXR激动活性协同增强，表明PPARδ-RXR异二聚体的有效激动活性。

  DOI：

  10.1021/acschembio.0c00146

文献信息

• Inter-phenylene-PG amides
  申请人：The Upjohn Company

  公开号：US04100192A1

  公开（公告）日：1978-07-11

  The present invention relates to novel amido, cycloamido, carbonylamido, sulfonylamido, and hydrazino derivatives of inter-phenylene-PG-type compounds. These novel derivatives produce surprisingly prolonged oral activity, particularly as anti-thrombotic agents, as compared to the previously known inter-phenylene-PG-type acids and esters.

  本发明涉及新型酰胺、环酰胺、羰基酰胺、磺酰胺和肼衍生物，这些新型衍生物与先前已知的互苯-PG型酸和酯相比，产生了令人惊讶的长效口服活性，特别是作为抗血栓药物。
• [EN] TETRAZOLINONE COMPOUNDS AND ITS USE AS PESTICIDES<br/>[FR] COMPOSÉS DE TÉTRAZOLINONE ET LEUR UTILISATION EN TANT QUE PESTICIDES
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2013162072A1

  公开（公告）日：2013-10-31

  The present invention provides a compound having an excellent efficacy for controlling pests. A tetrazolinone compound of a formula (1): [wherein R1 represents an C6-C16 aryl group, an C1-C12 alkyl group, or a C3-C12 cycloalkyl group, etc., which each optionally be substituted; R2, R3, R4 and R5 represent independently of each other a hydrogen atom, a halogen atom or an C1-C3 alkyl group, etc.; R6 represents an C1-C6 alkyl group, a C3-C6 cycloalkyl group, a halogen atom, a C1-C6 haloalkyl group, an C2-C6 alkenyl group, an C1-C6 alkoxy group, or a C1-C6 haloalkoxy group, etc.; R7, R8 and R9 represent independently of each other a hydrogen atom, a halogen atom, or an C1-C4 alkyl group, etc.; X represents an oxygen atom or a sulfur atom; and R10 represents an C1-C6 alkyl group, etc.] shows an excellent controlling efficacy on pests.

  本发明提供了一种具有优异杀虫效果的化合物。公式（1）的四唑酮化合物：[其中R1代表C6-C16芳基、C1-C12烷基或C3-C12环烷基等，每个都可以选择性地被取代；R2、R3、R4和R5分别独立地代表氢原子、卤素原子或C1-C3烷基等；R6代表C1-C6烷基、C3-C6环烷基、卤素原子、C1-C6卤代烷基、C2-C6烯基、C1-C6烷氧基或C1-C6卤代烷氧基等；R7、R8和R9分别独立地代表氢原子、卤素原子或C1-C4烷基等；X代表氧原子或硫原子；R10代表C1-C6烷基等]在杀虫方面表现出优异的控制效果。
• AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS
  申请人：Acucela, Inc.

  公开号：US20160193181A1

  公开（公告）日：2016-07-07

  Provided are amine derivative compounds, pharmaceutical compositions thereof, and methods of treating ophthalmic diseases and disorders, such as age-related macular degeneration and Stargardt's Disease, using said compounds and compositions.

  提供的是胺衍生物化合物、其药物组合物，以及使用所述化合物和组合物治疗眼科疾病和障碍的方法，例如年龄相关的黄斑变性和斯达格特病。
• Aromatic sulfone hydroxamates and their use as protease inhibitors
  申请人：——

  公开号：US20040010019A1

  公开（公告）日：2004-01-15

  This invention is directed to aromatic sulfone hydroxamates (also known as “aromatic sulfone hydroxamic acids”) and salts thereof that, inter alia, inhibit matrix metalloproteinase (also known as “matrix metalloprotease” or “MMP”) activity and/or aggrecanase activity. This invention also is directed to a prevention or treatment method that comprises administering such a compound or salt in an MMP-inhibiting and/or aggrecanase-inhibiting effective amount to an animal, particularly a mammal having (or disposed to having) a pathological condition associated with MMP and/or aggrecanase activity.

  这项发明涉及芳香砜羟肟酸酯（也称为“芳香砜羟肟酸”）及其盐，该化合物在抑制基质金属蛋白酶（也称为“基质金属蛋白酶”或“MMP”）活性和/或聚集素酶活性方面具有作用。该发明还涉及一种预防或治疗方法，包括向动物，特别是患有（或易患）与MMP和/或聚集素酶活性相关的病理状况的哺乳动物，施用此类化合物或盐以达到抑制MMP和/或聚集素酶的有效量。
• [EN] NATRIURETIC PEPTIDE RECEPTOR A AGONISTS USEFUL FOR THE TREATMENT OF CARDIOMETABOLIC DISEASES, KIDNEY DISEASE AND DIABETES<br/>[FR] AGONISTES DU RÉCEPTEUR A DU PEPTIDE NATRIURÉTIQUE UTILES POUR LE TRAITEMENT DE MALADIES CARDIOMÉTABOLIQUES, D'UNE MALADIE RÉNALE ET DU DIABÈTE
  申请人：MERCK SHARP & DOHME

  公开号：WO2020236688A1

  公开（公告）日：2020-11-26

  The present invention relates to Compounds of Formula I: I and pharmaceutically acceptable salts or prodrug thereof. The present invention also relates to compositions comprising at least one compound of Formula I, and methods of using the compounds of Formula I for treatment of cardiometabolic diseases including high blood pressure, heart failure, kidney disease, and diabetes in a subject.

  本发明涉及公式I的化合物：I及其药用可接受的盐或前药。本发明还涉及包含至少一种公式I化合物的组合物，以及使用公式I化合物治疗心脏代谢疾病，包括高血压、心力衰竭、肾脏疾病和糖尿病的方法。