3-溴-5-氟甲苯 | 202865-83-6

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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-氟甲苯
• 中文别名: 3-氟-5-溴甲苯；3-溴-5-氟代甲苯
• 英文名称: 1-bromo-3-fluoro-5-methylbenzene
• 英文别名: 3-bromo-5-fluorotoluene
• CAS: 202865-83-6
• 化学式: C₇H₆BrF
• mdl: MFCD01861195
• 分子量: 189.027
• InChiKey: CTNFNUQREIIROB-UHFFFAOYSA-N

物化性质

• 沸点：
  183.4±20.0 °C(Predicted)
• 密度：
  1.498±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S16,S26,S36
• 危险类别码：
  R10
• 危险品运输编号：
  UN 1993
• 海关编码：
  2903999090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H302,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-5-fluorotoluene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromo-5-fluorotoluene
CAS number: 202865-83-6

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H6BrF
Molecular weight: 189

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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

化学性质：无色或淡黄色的液态物质。

反应信息

• 作为反应物：
  描述：

  3-溴-5-氟甲苯 在 碘苯二乙酸 、 ammonium acetate 、 sodium dodecyl-sulfate 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.25h， 生成 2-溴-6-氟-4-甲基苯甲腈
  参考文献：
  名称：

  [EN] (AZA)PYRIDOPYRAZOLOPYRIMIDINONES AND INDAZOLOPYRIMIDINONES AS INHIBITORS OF FIBRINOLYSIS
  [FR] (AZA)PYRIDOPYRAZOLOPYRIMIDINONES ET INDAZOLOPYRIMIDINONES UTILISÉES COMME INHIBITEURS DE LA FIBRINOLYSE

  摘要：

  本申请涉及新型取代的(氮杂)吡啶吡唑吡嘧啶酮和吲唑吡嘧啶酮，以及它们的制备方法，这些化合物可单独或组合使用于治疗和/或预防疾病的方法中，特别是用于治疗和/或预防患有或不患有基础遗传或获得性出血性疾病的患者的急性和复发性出血，其中出血与来自以下组中选择的疾病或医疗干预相关，该组包括月经过多、产后出血、出血性休克、创伤、手术、移植、中风、肝病、遗传性血管性水肿、鼻血、以及血液积聚后的滑膜炎和软骨损伤。

  公开号：

  WO2015067549A1
• 作为产物：
  描述：

  3-溴-5-甲基苯胺 生成 3-溴-5-氟甲苯
  参考文献：
  名称：

  Amination of Haloaromatics with Trichloramine-Aluminum Chloride. σ Substitution and Nucleophilic σ Substitution^1,2

  摘要：

  DOI：

  10.1021/ja00968a026

文献信息

• [EN] SUBSTITUTED PYRAZOLE AND PYRROLE COMPOUNDS AND METHODS FOR USING THEM FOR INHIBITION OF INITIATION OF TRANSLATION AND TREATMENT OF DISEASES AND DISORDERS RELATING THERETO<br/>[FR] COMPOSÉS PYRAZOLE ET PYRROLE SUBSTITUÉS ET PROCÉDÉS D'UTILISATION DE CES DERNIERS POUR L'INHIBITION DE L'INITIATION DE LA TRADUCTION ET LE TRAITEMENT DE MALADIES ET DE TROUBLES ASSOCIÉS À CETTE DERNIÈRE
  申请人：BANTAM PHARMACEUTICAL LLC

  公开号：WO2016196644A1

  公开（公告）日：2016-12-08

  Disclosed are pyrazole compounds, as well as pharmaceutical compositions and methods of use thereof. One embodiment is a compound having the structure (I) and pharmaceutically acceptable salts and /V-oxides thereof, wherein X1, X2, Z1, Z2, the ring system denoted by "a", R1, A1A, L1B, A1B, L1A, L2, Q, L3, R3, A4A, L4B, A4B, L4A, R4, L5, and R5 are as described herein. In certain embodiments, compounds disclosed herein disrupt the elF4E/eiF4G interaction, and can be used to treat hyperproliferative disorder, a neurological disease or disorder, or autism.

  揭示了吡唑化合物，以及其药物组合物和使用方法。其中一种实施例是具有结构（I）及其药用可接受的盐和/或氧化物，其中X1、X2、Z1、Z2、由“a”表示的环系统、R1、A1A、L1B、A1B、L1A、L2、Q、L3、R3、A4A、L4B、A4B、L4A、R4、L5和R5如本文所述。在某些实施例中，本文所披露的化合物破坏elF4E/eiF4G相互作用，并可用于治疗过度增殖性疾病、神经系统疾病或障碍，或自闭症。
• A Superior Method for the Reduction of Secondary Phosphine Oxides
  作者：Carl A. Busacca、Jon C. Lorenz、Nelu Grinberg、Nizar Haddad、Matt Hrapchak、Bachir Latli、Heewon Lee、Paul Sabila、Anjan Saha、Max Sarvestani、Sherry Shen、Richard Varsolona、Xudong Wei、Chris H. Senanayake

  DOI：10.1021/ol0517832

  日期：2005.9.1

  to be outstanding reductants for secondary phosphine oxides (SPOs). All classes of SPOs can be readily reduced, including diaryl, arylalkyl, and dialkyl members. Many SPOs can now be reduced at cryogenic temperatures, and conditions for preservation of reducible functional groups have been found. Even the most electron-rich and sterically hindered phosphine oxides can be reduced in a few hours at 50-70

  [反应：见正文]已发现氢化二异丁基铝（DIBAL-H）和三异丁基铝是仲氧化膦（SPO）的杰出还原剂。所有类别的SPO都可以轻松还原，包括二芳基，芳基烷基和二烷基成员。现在可以在低温下还原许多SPO，并发现了保存可还原官能团的条件。即使是最富电子和位阻的膦氧化物，也可以在50-70摄氏度的温度下在几小时内还原。这种新的还原方法与现有技术相比具有明显的优势。
• [EN] TETRAHYDROPYRIDOPYRIMIDINES AND TETRAHYDROPYRIDOPYRIDINES AS INHIBITORS OF HBSAG (HBV SURFACE ANTIGEN) AND HBV DNA PRODUCTION FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTIONS<br/>[FR] TÉTRAHYDROPYRIDOPYRIMIDINES ET TÉTRAHYDROPYRIDOPYRIDINES COMME INHIBITEURS D'AG HBS (ANTIGÈNE DE SURFACE DU VIRUS DE L'HÉPATITE B) ET PRODUCTION D'ADN DE VHB POUR LE TRAITEMENT D'INFECTIONS PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016177655A1

  公开（公告）日：2016-11-10

  The present invention provides tetrahydropyridopyrimidines and tetrahydropyridopyridines having the general formula (I) wherein R1, R2, U, W, X, Y and Z are as described herein, as inhibitors of HBsAg (HBV surface antigen) and HBV DNA production for the treatment and prophylaxis of hepatitis B virus infections.

  本发明提供了具有一般式(I)的四氢吡啶嘧啶和四氢吡啶吡啶，其中R1、R2、U、W、X、Y和Z如本文所述，作为乙型肝炎病毒表面抗原（HBsAg）和HBV DNA的抑制剂，用于治疗和预防乙型肝炎病毒感染。
• Iridium-Catalyzed Asymmetric Hydrogenation of β,γ-Unsaturated γ-Lactams: Scope and Mechanistic Studies
  作者：Qianjia Yuan、Delong Liu、Wanbin Zhang

  DOI：10.1021/acs.orglett.7b00171

  日期：2017.3.3

  asymmetric hydrogenation of β,γ-unsaturated γ-lactams using an iridium–phosphoramidite complex is reported. The chiral γ-lactams were obtained in excellent yields and enantioselectivities (up to 99% yield and 99% ee). The mechanistic studies indicated that the reduced products were obtained via the hydrogenation of the N-acyliminium cations, generated from β,γ-unsaturated γ-lactams, which was verified

  据报道，使用铱-亚磷酰胺络合物可以有效地不对称地氢化β，γ-不饱和γ-内酰胺。以优异的产率和对映选择性（高达99％的产率和99％的ee）获得手性γ-内酰胺。机理研究表明，还原产物是通过氢化由β，γ-不饱和γ-内酰胺生成的N-酰基亚胺阳离子而获得的，该产物已通过1 H NMR分析证实。反应在0.1mol％的降低的催化剂负载下进行，并且还原的产物可以转化为两种潜在的生物活性化合物。提供了合成手性γ-内酰胺的新途径。
• [EN] 3-(1H-PYRROLO[2,3-C]PYRIDIN-2-YL)-1H-INDAZOLES AND THERAPEUTIC USES THEREOF<br/>[FR] 3-(1H-PYRROLO[2,3-C]PYRIDIN-2-YL)-1H-INDAZOLES ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：SAMUMED LLC

  公开号：WO2017024013A1

  公开（公告）日：2017-02-09

  Indazole compounds for treating various diseases and pathologies are disclosed. More particularly, the present disclosure concerns the use of an indazole compound or analogs thereof, in the treatment of disorders characterized by the activation of Wnt pathway signaling (e.g., cancer, abnormal cellular proliferation, angiogenesis, fibrotic disorders, bone or cartilage diseases, and osteoarthritis), the modulation of cellular events mediated by Wnt pathway signaling, as well as genetic diseases and neurological conditions/disorders/diseases due to mutations or dysregulation of the Wnt pathway and/or of one or more of Wnt signaling components. Also provided are methods for treating Wnt-related disease states.

  披露了用于治疗各种疾病和病理的吲唑化合物。更具体地，本公开涉及使用吲唑化合物或其类似物治疗由Wnt途径信号激活所特征的疾病（例如癌症、异常细胞增殖、血管生成、纤维化疾病、骨骼或软骨疾病和骨关节炎），调节由Wnt途径信号介导的细胞事件，以及由于Wnt途径和/或一个或多个Wnt信号组分的突变或失调而导致的遗传疾病和神经病理状况/障碍/疾病。还提供了治疗与Wnt相关疾病状态的方法。