1,3-二溴-5-氟-2-甲氧基苯 | 443-41-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1,3-二溴-5-氟-2-甲氧基苯
• 中文别名: 2,6-二溴-4-氟苯甲醚
• 英文名称: 1,3-dibromo-5-fluoro-2-methoxybenzene
• 英文别名: 2,6-dibromo-4-fluoroanisole；2,6-dibromo-4-fluoro-anisole；Methyl-(4-fluor-2.6-dibrom-phenyl)-aether；4-Fluor-2.6-dibrom-1-methoxy-benzol；2,6-Dibrom-4-fluor-anisol；1,3-dibromo-5-fluoro-2-methoxy-benzene
• CAS: 443-41-4
• 化学式: C₇H₅Br₂FO
• 分子量: 283.923
• InChiKey: VFAXMVDRHMXZSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2909309090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,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
Product Name: 1,3-Dibromo-5-fluoro-2-methoxybenzene
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: 1,3-Dibromo-5-fluoro-2-methoxybenzene
CAS number: 443-41-4

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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.
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: C7H5Br2FO
Molecular weight: 283.9

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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：

  1,3-二溴-5-氟-2-甲氧基苯 在 硝酸 作用下， 生成 2,6-二溴对苯醌
  参考文献：
  名称：

  CXXXVI.—发烟硝酸对4-卤代-2：6-二溴苯酚和-茴香醚的作用。氟衍生物的异常行为

  摘要：

  DOI：

  10.1039/jr9300001085
• 作为产物：
  描述：

  2,6-二溴-4-氟苯酚 在 CH₃I 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 1,3-二溴-5-氟-2-甲氧基苯
  参考文献：
  名称：

  Novel compounds

  摘要：

  通式（I）的化合物，其中R1可选择自苯基、吡啶基、噻吩基、呋喃基、咪唑基和三唑基中的任意一种；其中每个R1苯环和R1杂环环可能可选地且独立地进一步被1、2或3个取代基所取代，所述取代基可选择自直链和支链的C1-C6烷基、NO2、CF3、C1-C6烷氧基、氯、氟、溴和碘。苯环和杂环上的取代作用可以发生在所述环系统的任何位置；Ra和Rb各自选择自氢、直链和支链的C1-C6烷基、NO2、CF3、C1-C6烷氧基、氯、氟、溴和碘；本申请中披露和索要了这些化合物及其药学上可接受的盐和包含这些新化合物的制药组合物，以及它们在治疗中的用途，特别是在疼痛管理中的用途。

  公开号：

  US20030036552A1

文献信息

• [EN] COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：GALENEA CORP

  公开号：WO2011019738A1

  公开（公告）日：2011-02-17

  Indole compounds are disclosed. Also disclosed are methods for using the compounds to treat human and animal disease, pharmaceutical compositions of the compounds, and kits including the compounds.

  吲哚化合物已被披露。还披露了使用这些化合物治疗人类和动物疾病的方法，这些化合物的药物组合物，以及包含这些化合物的试剂盒。
• [EN] CHLOROTHIOPHENE-AMIDES AS INHIBITORS OF COAGULATION FACTORS XA AND THROMBIN<br/>[FR] CHLOROTHIOPHÈNE-AMIDES UTILISÉS COMME INHIBITEURS DES FACTEURS DE COAGULATION XA ET DE LA THROMBINE
  申请人：SANOFI AVENTIS

  公开号：WO2009103440A1

  公开（公告）日：2009-08-27

  The present invention relates to compounds of the formula I wherein R1; R2; R3; R4; R5, R13, R16, X and M have the meanings indicated in the claims. The compounds of formula I are valuable pharmacologically active compounds. They exhibit a strong anti-thrombotic effect and are suitable, for example, for the therapy and prophylaxis of cardio-vascular disorders like thromboembolic diseases or restenoses. They are reversible inhibitors of the blood clotting enzymes factor Xa (FXa) and thrombin and can in general be applied in conditions in which an undesired activity of factor Xa and/or thrombin are present or for the cure or prevention of which an inhibition of factor Xa and thrombin are intended. The invention furthermore relates to processes for the preparation of compounds of the formula I, their use, in particular as active ingredients in pharmaceuticals, and pharmaceutical preparations comprising them.

  本发明涉及具有式I的化合物，其中R1; R2; R3; R4; R5, R13, R16, X和M具有权利要求中所指示的含义。式I的化合物是有价值的药理活性化合物。它们表现出强大的抗血栓作用，例如，适用于治疗和预防心血管疾病，如血栓栓塞疾病或再狭窄。它们是血液凝块酶因子Xa（FXa）和凝血酶的可逆抑制剂，通常可应用于存在因子Xa和/或凝血酶不良活性的情况，或者用于治疗或预防需要抑制因子Xa和凝血酶的情况。此外，本发明还涉及制备式I化合物的方法，它们的用途，特别是作为药物中的活性成分，以及包含它们的药物制剂。
• [EN] CHLOROTHIOPHENE-ISOXAZOLES AS INHIBITORS OF COAGULATION FACTORS XA AND THROMBIN<br/>[FR] CHLOROTHIOPHÈNE-ISOXAZOLES UTILISÉS COMME INHIBITEURS DES FACTEURS DE COAGULATION XA ET DE LA THROMBINE
  申请人：SANOFI AVENTIS

  公开号：WO2009103439A1

  公开（公告）日：2009-08-27

  The present invention relates to compounds of the formula (I), wherein R1; R2; R3; R4; R5, R16, X and M have the meanings indicated in the claims. The compounds of formula I are valuable pharmacologically active compounds. They exhibit a strong anti-thrombotic effect and are suitable, for example, for the therapy and prophylaxis of cardio-vascular disorders like thromboembolic diseases or restenoses. They are reversible inhibitors of the blood clotting enzymes factor Xa and thrombin and can in general be applied in conditions in which an undesired activity of factor Xa and/or thrombin are present or for the cure or prevention of which an inhibition of factor Xa and thrombin are intended. The invention furthermore relates to processes for the preparation of compounds of the formula (I), their use, in particular as active ingredients in pharmaceuticals, and pharmaceutical preparations comprising them.

  本发明涉及具有式（I）的化合物，其中R1; R2; R3; R4; R5, R16, X和M在索赔中指示的含义。式I的化合物是有价值的药理活性化合物。它们表现出强大的抗血栓作用，例如，适用于治疗和预防心血管疾病，如血栓栓塞疾病或再狭窄。它们是血凝酶因子Xa和凝血酶的可逆抑制剂，通常可用于存在因子Xa和/或凝血酶不良活性或需要抑制因子Xa和凝血酶的治疗或预防的情况。此外，该发明涉及制备式（I）化合物的方法，它们的使用，特别是作为药物中的活性成分，并包含它们的制剂。
• New spirocondensed quinazolinones and their use as phosphodiesterase inhibitors
  申请人：Warner-Lambert Company LLC

  公开号：EP1400244A1

  公开（公告）日：2004-03-24

  The invention relates to compounds of formula (I) wherein R1, R2 and m are as defined in the description, their use as medicament, pharmaceutical compositions containing them and a process for their preparation. These compounds act as Phosphodiesterase inhibitors and inhibit in particular PDE-7.

  本发明涉及式（I）中R1、R2和m的化合物，其中R1、R2和m的定义如描述中所定义，它们作为药物的用途，含有它们的药物组合物以及它们的制备方法。这些化合物作为磷酸二酯酶抑制剂，特别是抑制PDE-7。
• Elongation of Phenoxide C–O Bonds Due to Formation of Multifold Hydrogen Bonds: Statistical, Experimental, and Theoretical Studies
  作者：Naoto Hayashi、Kazuhito Sato、Yuka Sato、Masayuki Iwagami、Naoki Nishimura、Junro Yoshino、Hiroyuki Higuchi、Tohru Sato

  DOI：10.1021/jo200852r

  日期：2011.7.15

  Å). Elongated phenoxide C–O bonds associated with the formation of 3-fold hydrogen bonds were also observed in the X-ray structures of proton-transfer complexes (2X–O–)(TEAH+)s derived from 5′-X-substituted 5,5′′-dimethyl-1,1′:3′,1′′-terphenyl-2,2′,2′′-triols (2X–OHs, where X = NO2, CN, COOCH3, Cl, F, H, and CH3) and triethylamine (TEA). By comparing the X-ray structures, C–O bond elongation was found

  使用剑桥结构数据库的统计研究表明，存在多个拉长的酚盐C–O键。它们的特征是与酚盐氧原子形成3倍（或2倍）氢键，它们的平均键长延伸至1.320Å，这与理论上预测的碳氧键长完全不同。 C 6 H 5 O –（1.26Å）。在5'-X-取代的5衍生的质子转移复合物（2X-O -）（TEAH +）的X射线结构中还观察到与3倍氢键形成相关的伸长的酚盐C-O键。，5''-二甲基-1,1'：3'，1''-三联-2,2'，2''-三醇（2X–OHs，其中X = NO 2，CN，COOCH 3，Cl，F，H和CH 3）和三乙胺（TEA）。通过比较X射线结构，发现对位键（X）的吸电子取代基对C-O键的延伸影响很小。这与N–H（··· – O –）和O–H（··· – O –）拉伸振动中强烈的红移有关，表明（2X–O –）（茶+）本质上具有单键字符。在模型配合物上的分子轨道计算进一步证实了这一点，表明带负电荷的