2-溴-3-氟苯甲醛 | 891180-59-9

• 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: 2-溴-3-氟苯甲醛
• 英文名称: 2-bromo-3-fluorobenzaldehyde
• CAS: 891180-59-9
• 化学式: C₇H₄BrFO
• 分子量: 203.011
• InChiKey: CYJBMGYWRHGZBR-UHFFFAOYSA-N

物化性质

• 沸点：
  227.4±20.0 °C(Predicted)
• 密度：
  1.670±0.06 g/cm3(Predicted)

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

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8℃，需在惰性气体环境中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Bromo-3-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.
2-Bromo-3-fluorobenzaldehyde
Ingredient name:
CAS number: 891180-59-9

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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.

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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

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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：

  2-溴-3-氟苯甲醛 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69%的产率得到2-溴-3,6-二氟苯甲醛
  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
• 作为产物：
  描述：

  2-bromo-3-fluorobenzyl alcohol 在 pyridinium chlorochromate 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以7.80 g的产率得到2-溴-3-氟苯甲醛
  参考文献：
  名称：

  QUINUCLIDINES FOR MODULATING ALPHA 7 ACTIVITY

  摘要：

  提供了替代性的喹诺啡啶化合物，包括这些化合物的药物组合物，以及使用这些化合物调节α7烟碱乙酰胆碱受体和治疗神经系统疾病的方法。

  公开号：

  US20160009706A1

文献信息

• Relay Catalysis: Enantioselective Synthesis of Cyclic Benzo-Fused Homoallylic Alcohols by Chiral Brønsted Acid-Catalyzed Allylboration/Ring Closing Metathesis
  作者：Santos Fustero、Elsa Rodríguez、Rubén Lázaro、Lidia Herrera、Silvia Catalán、Pablo Barrio

  DOI：10.1002/adsc.201201095

  日期：2013.4.15

  Six‐ and seven‐membered benzo‐fused cyclic homoallylic alcohols can be readily synthesized by a tandem chiral Brønsted acid‐catalyzed allyl (crotyl)boration/ring closing metathesis sequence performed under orthogonal relay catalysis conditions. Excellent enantio‐ and diastereoselectivities are obtained in most of the cases. In addition, the parent crotylboration/RCM process is also described. The required

  通过在正交中继催化条件下进行串联的手性布朗斯台德酸催化的烯丙基（巴豆基）硼酸酯/环闭合复分解序列，可以轻松合成六元和七元苯并稠合的环状均丙醇。在大多数情况下，均具有出色的对映选择性和非对映选择性。另外，还描述了母体巴豆基硼化/ RCM方法。所需的基材，邻位乙烯基苯甲醛可以很容易地一步一步从市售原料中获得。催化剂和反应物也可以从商业供应商处获得。该反应显示出广泛的官能团相容性，也适用于杂芳族底物。在芳香环的任何位置都可以取代；然而，在6位的取代导致对映选择性的大幅下降。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：GLAXO GROUP LTD

  公开号：WO2012067663A1

  公开（公告）日：2012-05-24

  The present invention features compounds of formula (I): and salts thereof, pharmaceutical compositions comprising said compounds, and uses of such compounds in treating or preventing viral infections, such as HCV infections, and diseases associated with such infections.

  本发明涉及式(I)的化合物及其盐，包括所述化合物的药物组合物，以及利用这些化合物治疗或预防病毒感染，如HCV感染，以及与此类感染相关的疾病。
• [EN] RESPIRATORY SYNCYTIAL VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS RESPIRATOIRE SYNCYTIAL
  申请人：MEDIVIR AB

  公开号：WO2017018924A1

  公开（公告）日：2017-02-02

  Compounds of Formula (I): (Formula I), wherein Z1 is NR1A, CHR1A or CR1BR1B; one of Z2 and Z3 is CH or CR1A', the other is N, CH or CR1A'; n is 0, 1 or 2; q is 0, 1 or 2; R1A, R1A', R1B, R2 and R3 are as defined herein, their use as inhibitors of RSV and related aspects.

  式(I)的化合物：(化学式I)，其中Z1为NR1A，CHR1A或CR1BR1B；Z2和Z3中的一个为CH或CR1A'，另一个为N，CH或CR1A'；n为0、1或2；q为0、1或2；R1A、R1A'、R1B、R2和R3如本文所定义，它们作为RSV抑制剂及相关方面的用途。
• [EN] TETRACYCLIC HETEROARYL COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROARYLES TÉTRACYCLIQUES
  申请人：ASTRAZENECA AB

  公开号：WO2019215203A1

  公开（公告）日：2019-11-14

  The specification relates to compounds of Formula (I) and pharmaceutically acceptable salts thereof. The specification also relates to processes and intermediates used for their preparation, pharmaceutical compositions containing them and their use in the treatment of cell proliferative disorders.

  该规范涉及到式（I）的化合物及其药用盐。该规范还涉及用于它们制备的过程和中间体，含有它们的药物组合物以及它们在治疗细胞增殖性疾病中的用途。
• [EN] FACTOR XIa INHIBITORS<br/>[FR] INHIBITEURS DU FACTEUR XIA
  申请人：MERCK SHARP & DOHME

  公开号：WO2017074832A1

  公开（公告）日：2017-05-04

  The present invention provides a compound of Formula (I) and pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing thromboses, embolisms, hypercoagulability or fibrotic changes. The compounds are selective Factor XIa inhibitors or dual inhibitors of Factor XIa and plasma Kallikrein.

  本发明提供了一种化合物（I）的化合物，以及包含一种或多种所述化合物的药物组合物，并且提供了使用所述化合物用于治疗或预防血栓形成、栓塞、高凝血性或纤维变化的方法。这些化合物是选择性因子XIa抑制剂或因子XIa和血浆激肽酶的双重抑制剂。