3-溴-4-乙氧基苯甲醛 | 108373-05-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-溴-4-乙氧基苯甲醛
• 英文名称: 3-bromo-4-ethoxybenzaldehyde
• 英文别名: 4-ethoxy-3-bromo-benzaldehyde；4-Aethoxy-3-brom-benzaldehyd
• CAS: 108373-05-3
• 化学式: C₉H₉BrO₂
• mdl: MFCD00672941
• 分子量: 229.073
• InChiKey: TZUUPGZANQRCHD-UHFFFAOYSA-N

物化性质

• 熔点：
  70.0 to 74.0 °C
• 沸点：
  123 °C(Press: 5 Torr)
• 密度：
  1.451±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,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-Bromo-4-ethoxybenzaldehyde
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-ethoxybenzaldehyde
CAS number: 108373-05-3

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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: C9H9BrO2
Molecular weight: 229.1

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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-4-乙氧基苯甲醛 在 三乙基硅烷 、 三氟化硼乙醚 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.17h， 生成 2-bromo-1-ethoxy-4-(4-ethylbenzyl)benzene
  参考文献：
  名称：

  C-Aryl 5a-carba-β-d-glucopyranosides as novel sodium glucose cotransporter 2 (SGLT2) inhibitors for the treatment of type 2 diabetes

  摘要：

  C-Aryl 5a-carba-beta-D-glucopyranose derivatives were synthesized and evaluated for inhibition activity against hSGLT1 and hSGLT2. Modifications to the substituents on the two benzene rings resulted in enhanced hSGLT2 inhibition activity and extremely high hSGLT2 selectivity versus SGLT1. Using the created superimposed model, the reason for the high hSGLT2 selectivity was speculated to be that additional substituents occupied a new space, in a different way than known inhibitors. Among the tested compounds, the ethoxy compound 5h with high hSGLT2 selectivity exhibited more potent and longer hypoglycemic action in db/db mice than our O-carbasugar compound (1) and sergliflozin (2), which could be explained by its improved PK profiles relative to those of the two compounds. These results indicated that 5h might be a promising drug candidate for the treatment of type 2 diabetes. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.04.053
• 作为产物：
  描述：

  4-乙氧基苯甲醛 在 四氯化碳 、 溴 、 碘 作用下， 生成 3-溴-4-乙氧基苯甲醛
  参考文献：
  名称：

  Gray et al., Journal of the Chemical Society, 1956, p. 1417,1418, 1421

  摘要：

  DOI：

文献信息

• [EN] PHTHALAZINE DERIVATIVES AS INHIBITORS OF PARP1, PARP2 AND/OR TUBULIN USEFUL FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE PHTALAZINE UTILES EN TANT QU'INHIBITEURS DE PARP1, PARP2 ET/OU DE TUBULINE DANS LE TRAITEMENT DU CANCER
  申请人：UNIV CALIFORNIA

  公开号：WO2017223516A1

  公开（公告）日：2017-12-28

  The application relates to phthalazine derivatives of formula (I) which are inhibitors of PARP1, PARP2 and/or tubulin and thus useful for the treatment of cancer. Also disclosed are pharmaceutical formulations containing such compounds, as well as combinations of these compounds with at least one additional therapeutic agent.

  该应用涉及公式（I）的邻苯二氮杂环衍生物，它们是PARP1、PARP2和/或微管的抑制剂，因此对于癌症的治疗是有用的。还披露了含有这些化合物的药物配方，以及这些化合物与至少一种额外治疗剂的组合。
• Method for preparing acetal-containing compositions
  申请人：Xie Chunping

  公开号：US20060079720A1

  公开（公告）日：2006-04-13

  An acetal compound may be formed by the method of reacting a substitiuted or unsubstituted benzaldehyde, a polyhydric alcohol, and an at least one acid catalyst at ambient temperatures, in a homogenous reaction media in the presence of at least one water miscible organic solvent. The molar ratio of the acid catalyst to the benzaldehyde may be less than about 0.6 to 1, respectively, of acid catalyst to benzaldehyde.

  醛缩醛化合物可以通过在常温下在均相反应介质中，反应取代或未取代的苯甲醛、多羟基醇和至少一种酸性催化剂的方法形成，其中存在至少一种水溶性有机溶剂。酸性催化剂与苯甲醛的摩尔比可以分别小于约0.6:1。
• [EN] INHIBITORS OF ACETYL-COA CARBOXYLASE<br/>[FR] INHIBITEURS DE L'ACÉTYL-COA CARBOXYLASE
  申请人：FOREST LAB HOLDINGS LTD

  公开号：WO2010127212A1

  公开（公告）日：2010-11-04

  The present invention relates to compounds that act as acetyl-CoA carboxylase (ACC) inhibitors. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为乙酰辅酶A羧化酶（ACC）抑制剂的化合物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• N-Methyl Pyrazoles
  申请人：Prosetta Antiviral, Inc.

  公开号：US20180118679A1

  公开（公告）日：2018-05-03

  This invention provides, among other things, compounds useful for treating viral infections, pharmaceutical formulations containing such compounds, as well as methods of inhibiting the replication of a virus or treating a disease.

  这项发明提供了用于治疗病毒感染的化合物，含有这种化合物的药物配方，以及抑制病毒复制或治疗疾病的方法等内容。
• Process For Preparation Of Acetals
  申请人：RELIANCE INDUSTRIES LIMITED

  公开号：US20130296580A1

  公开（公告）日：2013-11-07

  A process for the preparation of 1,3:2,4-bis (4-methylbenzylidene) sorbitol (MDBS) and 1,3:2,4-bis (3,4-dimethylbenzylidene) sorbitol (DMDBS) via a dehydrocondensation reaction is disclosed. The reaction is carried out between an aldehyde and an alditol in a mole ratio of 2:1 wherein ionic fluid is used as the acidic catalyst and/or reaction medium. The ionic fluid used in accordance with the present invention is quaternary ammonium salt based ionic liquid.

  本发明揭示了一种通过脱水缩合反应制备1,3:2,4-双(4-甲基苯基亚甲基)山梨醇(MDBS)和1,3:2,4-双(3,4-二甲基苯基亚甲基)山梨醇(DMDBS)的方法。该反应在醛和醇糖的摩尔比为2:1的条件下进行，其中离子液体被用作酸性催化剂和/或反应介质。本发明所使用的离子液体是基于季铵盐的离子液体。