5-溴-2-氟-4-甲基苯甲醛 | 497224-12-1

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 5-溴-2-氟-4-甲基苯甲醛
• 英文名称: 5-bromo-2-fluoro-4-methylbenzaldehyde
• CAS: 497224-12-1
• 化学式: C₈H₆BrFO
• 分子量: 217.037
• InChiKey: OIPJSBVLNNCQPF-UHFFFAOYSA-N

物化性质

• 沸点：
  255.2±35.0 °C(Predicted)
• 密度：
  1.575±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：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 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：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-fluoro-4-methylbenzaldehyde
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: 5-Bromo-2-fluoro-4-methylbenzaldehyde
CAS number: 497224-12-1

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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: C8H6BrFO
Molecular weight: 217.0

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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, hydrogen fluoride, 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：

  5-溴-2-氟-4-甲基苯甲醛 在 aluminum (III) chloride 、 [(2-dicyclohexylphosphino-2’,6’-bis(N,N-dimethylamino)-1,1‘-biphenyl)-2-(2’-amino-1,1’-biphenyl)]palladium(II) methanesulfonate 、 四丁基氟化铵 、 水 、 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基乙酰胺 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 60.84h， 生成 methyl 4-(5-(3-hydroxypropyl)-6-methylbenzo[b]thiophen-2-yl)-4-oxobutanoate
  参考文献：
  名称：

  STING AGONIST COMPOUNDS

  摘要：

  提供具有一般公式(I)、一般公式(II)、一般公式(III)、一般公式(IV)、一般公式(V)、一般公式(VI)及其药用可接受盐的化合物，其中所有变量均在此定义，这些化合物可能作为I型干扰素产生的诱导剂，特别是作为STING活性剂。还提供包含这些化合物的组合物、合成这些化合物的过程以及这些化合物的用途，包括将这些化合物用于诱导免疫反应、诱导STING依赖的I型干扰素产生和/或治疗细胞增殖紊乱，如癌症。

  公开号：

  US20190300513A1
• 作为产物：
  描述：

  3-溴-4-甲基苯甲醛 在 苯胺-2,4-二磺酸 、 palladium diacetate 、 1-氟-2,4,6-三甲基吡啶三氟甲烷磺酸盐 作用下， 反应 24.0h， 以70%的产率得到5-溴-2-氟-4-甲基苯甲醛
  参考文献：
  名称：

  使用邻苯甲酸作为瞬态导向基团的 Pd 催化、邻位 CH 甲基化和苯甲醛氟化

  摘要：

  直接的、Pd 催化的邻位 CH 甲基化和苯甲醛氟化已经使用市售的邻苯甲酸作为瞬时导向基团完成。在这些反应中，1-氟-2,4,6-三甲基吡啶鎓盐可以是旁通的 F+ 氧化剂或亲电子氟化试剂。使用三苯基膦作为稳定配体获得苯甲醛邻位 CH 钯化中间体的 X 射线晶体结构。

  DOI：

  10.1021/jacs.8b00048

文献信息

• [EN] HETEROARYL RHEB INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE RHEB À BASE D'HÉTÉROARYLE ET LEURS UTILISATIONS
  申请人：NAVITOR PHARM INC

  公开号：WO2018191146A1

  公开（公告）日：2018-10-18

  The present invention provides compounds, compositions thereof, and methods of using the same. Compositions comprising a compound of this invention or a pharmaceutically acceptable derivative thereof and a pharmaceutically acceptable carrier, adjuvant, or vehicle. The amount of the compound in compositions of this invention is such that it is effective to measurably inhibit Rheb, in a biological sample or in a patient.

  本发明提供了化合物、其组合物以及使用方法。包括本发明的化合物或其药学上可接受的衍生物与药学上可接受的载体、辅料或载体组成的组合物。本发明组合物中的化合物的量使其能够在生物样本或患者中明显抑制Rheb。
• [EN] PYRIMIDINE DERIVATIVES AS PGE2 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS DE PYRIMIDINE UTILISÉS EN TANT QUE MODULATEURS DES RÉCEPTEURS DES PGE2
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2018210988A1

  公开（公告）日：2018-11-22

  The present invention relates to pyrimidine derivatives of formula (I) wherein (R1)n, R3, R4a, R4b, R5a, R5b and Ar1 are as described in the description and their use in the treatment of cancer by modulating an immune response comprising a reactivation of the immune system in the tumor. The invention further relates to novel benzofurane and benzothiophene derivatives of formula (II) and their use as pharmaceuticals, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as modulators of the prostaglandin 2 receptors EP2 and/or EP4.

  本发明涉及式(I)的嘧啶衍生物，其中(R1)n，R3，R4a，R4b，R5a，R5b和Ar1如描述中所述，以及它们通过调节免疫反应，包括肿瘤中免疫系统的再激活，用于治疗癌症。本发明进一步涉及新颖的苯并呋喃和苯并噻吩衍生物式(II)，及其作为药物的使用，其制备，药用可接受的盐，及其作为药物的使用，以及包含式(I)中一个或多个化合物的药物组合物，尤其是它们作为前列腺素2受体EP2和/或EP4的调节剂的使用。
• [EN] NRF2 REGULATORS<br/>[FR] RÉGULATEURS DE NRF2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2015092713A1

  公开（公告）日：2015-06-25

  The present invention relates to bis aryl analogs, pharmaceutical compositions containing them and their use as Nrf2 regulators.

  这项发明涉及双芳基类似物，含有它们的药物组合物以及它们作为Nrf2调节剂的用途。
• [EN] COMBINATION THERAPIES WITH IRE1 SMALL MOLECULE INHIBITORS<br/>[FR] POLYTHÉRAPIES AVEC DES INHIBITEURS À PETITES MOLÉCULES IRE1
  申请人：UNIV CORNELL

  公开号：WO2020232401A1

  公开（公告）日：2020-11-19

  Provided herein are methods of using IRE1 small molecule inhibitors in combination therapies for treating cancer in a subject. The IRE1 small molecule inhibitors described herein may be used in combination therapies for treating solid and hematologic cancers.

  本文提供了在联合疗法中使用IRE1小分子抑制剂治疗受试者癌症的方法。本文描述的IRE1小分子抑制剂可用于治疗实体肿瘤和血液系统肿瘤的联合疗法中。
• [EN] 2-OXO-1,3,8-TRIAZASPIRO[4.5]DECAN-3-YL] CARBOXYLIC ACID DERIVATIVES<br/>[FR] DÉRIVÉS DE L'ACIDE 2-OXO-1,3,8-TRIAZASPIRO[4,5]DÉCAN-3-YL] CARBOXYLIQUE
  申请人：LILLY CO ELI

  公开号：WO2016205032A1

  公开（公告）日：2016-12-22

  The present invention provides compounds of Formula 1, where A is selected from (formula II), (formula III), and; (formula IV) and R1, R2 and R3 are defined in the specification, or a pharmaceutically acceptable salt thereof, methods of using the compounds to treat diabetes, and processes for the synthesis of the compounds.

  本发明提供了Formula 1的化合物，其中A从(formula II)，(formula III)和(formula IV)中选择；R1、R2和R3在规范中定义，或其药用可接受盐，使用这些化合物治疗糖尿病的方法，以及合成这些化合物的方法。