3-溴-5-氟苯甲醛 | 188813-02-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲醛系列
• 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-5-氟苯甲醛
• 中文别名: 3-氟-5-溴苯甲醛
• 英文名称: 3-bromo-5-fluorobenzaldehyde
• 英文别名: 3-fluoro-5-bromobenzaldehyde
• CAS: 188813-02-7
• 化学式: C₇H₄BrFO
• mdl: MFCD04116319
• 分子量: 203.011
• InChiKey: MEFQRXHVMJPOKZ-UHFFFAOYSA-N

物化性质

• 熔点：
  41-43℃
• 沸点：
  231.0±20.0 °C(Predicted)
• 密度：
  1.43

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2913000090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Bromo-5-fluorobenzaldehyde
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.
3-Bromo-5-fluorobenzaldehyde
Ingredient name:
CAS number: 188813-02-7

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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, refrigerated.

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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: C7H4BrFO
Molecular weight: 203.0

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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

制备方法与用途

理化性质

3-溴-5-氟苯甲醛的化学反应活性主要集中在结构中的卤素原子和醛基单元。在金属钯催化的作用下，其苯环上的溴原子可与有机硼酸类物质进行Suzuki偶联反应。此外，在常见的亲核试剂如格式试剂或有机锂试剂的进攻下，该化合物可以发生亲核加成反应，生成相应的苄醇衍生物。

用途

3-溴-5-氟苯甲醛是一种受卤素原子吸电子性质影响的卤代苯甲醛类物质。其结构中的醛基单元比普通苯甲醛具有更高的亲电性，在功能有机分子的结构修饰与合成中具有一定应用价值。

应用

由于独特的化学反应活性，3-溴-5-氟苯甲醛在医药化学、材料科学和有机合成领域有着广泛的应用前景。例如，它可用于制备药物中间体以及作为有机合成中的重要原料。

反应信息

• 作为反应物：
  描述：

  3-溴-5-氟苯甲醛 在 哌啶 、 吡啶 、 4-二甲氨基吡啶 、 N-碘代丁二酰亚胺 、 copper(l) iodide 、 1.2-[(2,6-二甲基苯基)氨基]-2-氧代-乙酸 、 氢气 、 3-乙基-5-(2-羟乙基)-4-甲基噻唑溴化物 、 potassium carbonate 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 L-脯氨酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醇 、 二氯甲烷 、 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 生成 (R)-3-(1-(3-(4-(N-(4-(4-(3-(2-(4-chlorophenyl)-1-isopropyl-5-methyl-4-(methylsulfonyl)-1H-pyrrol-3-yl)-5-fluorophenyl)piperazin-1-yl)phenyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-4-(phenylthio)butyl)piperidine-4-carbonyloxy)propylphosphonic acid
  参考文献：
  名称：

  [EN] PROCESS FOR PREPARING SULFONAMIDE COMPOUNDS
  [FR] PROCÉDÉ DE PRÉPARATION DE COMPOSÉS DE SULFONAMIDE

  摘要：

  提供了一种制备硫酰胺化合物的过程，该化合物是Bcl-2/Bcl-xL的抑制剂，包括化合物(3R)-1-(3-(4-(4-(4-(3-(2-(4-氯苯基)-1-异丙基-4-甲基磺酰基-5-甲基-1H-吡咯-3-基)-5-氟苯基)哌嗪-1-基)-苯胺磺酰基)-2-三氟甲磺酰基苯胺基)-4-苯硫基-丁基)-哌啶-4-羧酸3-磷酸丙基酯，用于制备硫酰胺化合物的中间体及其制备过程。

  公开号：

  WO2020140956A1
• 作为产物：
  描述：

  1-溴-3-二氟甲基-5-氟苯 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以60%的产率得到3-溴-5-氟苯甲醛
  参考文献：
  名称：

  [EN] HETEROARYL SUBSTITUTED HETEROCYCLYL SULFONES
  [FR] SULFONES À HÉTÉROCYCLYLES À SUBSTITUTION HÉTÉROARYLE

  摘要：

  这项发明涉及芳基取代的杂环磺酮作为电压门控钙通道阻滞剂，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。

  公开号：

  WO2015158427A1

文献信息

• Substituted imidazol-pyridazine derivatives
  申请人：——

  公开号：US20030229096A1

  公开（公告）日：2003-12-11

  The present invention relates to compounds of formula 1 wherein A is an unsubstituted or substituted cyclic group; and R is hydrogen or lower alkyl; or a pharmaceutically acceptable acid addition salt thereof. These compounds are NMDA NR-2B receptor subtype specific blockers and are useful in the treatment of neurodegeneration, depression and pain.

  本发明涉及以下式的化合物 1 其中A是未取代或取代的环状基团；以及 R是氢或较低的烷基； 或其药学上可接受的酸盐。这些化合物是NMDA NR-2B受体亚型特异性阻断剂，对于治疗神经退行性疾病、抑郁症和疼痛具有用处。
• Propionic Acid Derivatives and Methods of Use Thereof
  申请人：Biediger Ronald J.

  公开号：US20180312523A1

  公开（公告）日：2018-11-01

  Provided herein are compounds and pharmaceutical compositions of formula I where R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are as described herein. Also provided pharmaceutically acceptable salts or stereoisomers of these compounds. In addition methods are provided for inhibiting the binding of an integrin to treat various pathophysiological conditions.

  本文提供了公式I的化合物和药物组合物，其中R1、R2、R3、R4、R5和R6如本文所述。还提供了这些化合物的药用可接受盐或立体异构体。此外，还提供了用于抑制整合素结合以治疗各种病理生理条件的方法。
• [EN] NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE 3,3-DIMÉTHYLTÉTRAHYDROQUINOLÉINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011128251A1

  公开（公告）日：2011-10-20

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R1 to R5 have the significance given in claim 1, can be used as a medicament.

  化合物的化学式（I）及其药用盐，其中R1至R5具有权利要求1中给定的含义，可用作药物。
• NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES
  申请人：Chen Li

  公开号：US20110257151A1

  公开（公告）日：2011-10-20

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R 1 to R 5 have the significance given in claim 1 , can be used as a medicament.

  式（I）的化合物以及其药学上可接受的盐，其中R1至R5具有权利要求1中给定的含义，可用作药物。
• [EN] NOVEL TETRAHYDROQUINOLINE DERIVATIVES<br/>[FR] DÉRIVÉS INÉDITS DE LA TÉTRAHYDROQUINOLINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012101068A1

  公开（公告）日：2012-08-02

  A compound of formula (I) or a pharmaceutically acceptable salt or ester thereof, wherein R1 to R8, A1 to A3 have the significance given in claim 1, can be used as AMPK modulators for treating obesity, hyperglycemia or type 2 diabetes.

  化合物的化学式（I）或其药用可接受的盐或酯，其中R1至R8，A1至A3具有权利要求1中给定的含义，可用作AMPK调节剂，用于治疗肥胖症、高血糖或2型糖尿病。