2-氯-6-氟苯甲酰胺 | 66073-54-9

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 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: 2-氯-6-氟苯甲酰胺
• 中文别名: 2-氟-6-氯苯甲酰胺
• 英文名称: 2-chloro-6-fluoro-benzamide
• 英文别名: 2-Chloro-6-fluorobenzamide
• CAS: 66073-54-9
• 化学式: C₇H₅ClFNO
• mdl: MFCD00055436
• 分子量: 173.574
• InChiKey: KLOZZZNFJYMTNE-UHFFFAOYSA-N

物化性质

• 熔点：
  139 °C
• 沸点：
  226.2±30.0 °C(Predicted)
• 密度：
  1.396±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2924299090
• 安全说明：
  S22,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：
  存放在密封容器中，并置于阴凉、干燥处。请确保储藏地点远离氧化剂。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Chloro-6-fluorobenzamide
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-Chloro-6-fluorobenzamide
Ingredient name:
CAS number: 66073-54-9

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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: C7H5ClFNO
Molecular weight: 173.6

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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, nitrogen oxides, hydrogen chloride, hydrogen fluoride.

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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-氯-6-氟苯甲酰胺 在 水 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran 、 1,2-二氯乙烷 为溶剂， 反应 45.0h， 生成 4-[3-(2-chloro-6-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(cyclopropylmethyl)benzamide
  参考文献：
  名称：

  [EN] TRIAZOLONE COMPOUNDS AS mPGES-1 INHIBITORS
  [FR] COMPOSÉS TRIAZOLONE UTILISÉS COMME INHIBITEURS DE LA MPGES-1

  摘要：

  本公开涉及式(I)的化合物及其药用盐，作为mPGES-1抑制剂。这些化合物是微粒体前列腺素E合成酶-1（mPGES-1）酶的抑制剂，因此在治疗来自各种疾病或病况的疼痛和/或炎症方面具有用处，如哮喘、骨关节炎、类风湿关节炎、急性或慢性疼痛和神经退行性疾病。

  公开号：

  WO2013186692A1
• 作为产物：
  描述：

  2-氯-6-氟苯甲醛肟 在 [PdCl2{κ²-(P,N)-2-Ph2PC6H4CH=NOH}] 作用下， 以 水 为溶剂， 反应 24.0h， 以80%的产率得到2-氯-6-氟苯甲酰胺
  参考文献：
  名称：

  膦-肟配体的 钯（ii）配合物：醛肟的催化重排和脱水的合成，结构和应用†

  摘要：

  的[的PdCl治疗2（COD）]（COD = 1,5-环辛二烯）用在二氯甲烷中1个2当量的2-（二苯基膦基）苯甲醛肟在室温下导致的[的PdCl选择性形成2 {κ 2 - （P，ñ）-2-PH 2 PC 6 H ^ 4 CH NOH}]（1）和[钯{κ 2 - （P，ñ）-2-PH 2 PC 6 H ^ 4 CH NOH} 2 ] [CL]图2（2）分别代表Pd（II）含有膦-肟配体的配合物。这些化合物的结构已通过X射线衍射法充分证实，在醛肟的催化重排中具有活性。尤其是，使用5摩尔％的络合物1，无需水或任何助催化剂的辅助，即可在100℃下将多种醛肟干净地转化为相应的伯酰胺。钯纳米粒子是重排过程中的活性物质。另外，当使用乙腈作为溶剂进行相同的反应时，观察到醛肟的选择性脱水以形成各自的腈。为了进行比较，还简要地评估了肟衍生的四环化合物的催化行为。

  DOI：

  10.1039/c5cy00413f

文献信息

• Ruthenium-Catalyzed Rearrangement of Aldoximes to Primary Amides in Water
  作者：Rocío García-Álvarez、Alba E. Díaz-Álvarez、Javier Borge、Pascale Crochet、Victorio Cadierno

  DOI：10.1021/om3006917

  日期：2012.9.10

  The rearrangement of aldoximes to primary amides has been studied using the readily available arene-ruthenium(II) complex [RuCl2(η6-C6Me6)P(NMe2)3}] (5 mol %) as catalyst. Reactions proceeded cleanly in pure water at 100 °C without the assistance of any cocatalyst, affording the desired amides in high yields (70–90%) after short reaction times (1–7 h). The process was operative with both aromatic

  醛肟于伯酰胺的重排已使用容易获得的芳烃-钌（II）络合物将[RuCl研究2（η 6 -C 6我6）P（NME 2）3 }]（5摩尔％）作为催化剂。反应在纯水中于100°C干净地进行，无需任何助催化剂的帮助，在较短的反应时间（1-7小时）后，以高收率（70-90％）得到所需的酰胺。该方法对芳香族，杂芳香族，α，β-不饱和和脂肪族醛肟均有效，并能耐受多个官能团。使用18的反应曲线和实验O标记的水表明在这些转化中涉及两种不同的机制。在两者中，腈中间体最初都是通过醛肟的脱水而形成的。然后通过醛肟或水的第二分子的作用将这些中间体水合为相应的酰胺。还讨论了苯甲醛肟重排成苯甲酰胺的动力学分析。
• [EN] SMARCA INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE SMARCA ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2020251974A1

  公开（公告）日：2020-12-17

  The present invention provides compounds, pharmaceutically acceptable compositions thereof, and methods of using the same for the modulation of one or more SWI/SNF-related matrix associated actin dependent regulator of chromatin subfamily A (SMARCA) and/or polybromo-1 (PB-1) protein via ubiqitination and/or degradation by compounds. The compounds are useful in treatment of cancer.

  本发明提供了化合物、其药用可接受的组合物，以及使用这些化合物调节一个或多个SWI/SNF相关基质相关肌动蛋白依赖调节剂基因座亚家族A（SMARCA）和/或polybromo-1（PB-1）蛋白通过化合物的泛素化和/或降解的方法。这些化合物在癌症治疗中很有用。
• [EN] CYCLOPENTYLBENZAMIDE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF PSYCHOTIC AND COGNITIVE DISORDERS<br/>[FR] DÉRIVÉS DE CYCLOPENTYLBENZAMIDE ET LEUR UTILISATION POUR LE TRAITEMENT DE TROUBLES PSYCHOTIQUES OU COGNITIFS
  申请人：TAKEDA CAMBRIDGE LTD

  公开号：WO2015055994A1

  公开（公告）日：2015-04-23

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein n, L, X, Ra, Rb, R1, R2 and R3 their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了式（I）的化合物及其药用盐，其中n，L，X，Ra，Rb，R1，R2和R3，它们的制备，含有它们的药物组合物以及它们在治疗中的用途。
• PHENYLPROPIONIC ACID DERIVATIVE AND USE THEREOF
  申请人：MORITA Kohei

  公开号：US20100093819A1

  公开（公告）日：2010-04-15

  A compound represented by the following general formula (1) or a salt thereof, which has superior inhibitory activity against type 4 PLA 2 , and thus has prostaglandin and/or leucotriene production suppressing action [X represents a halogen atom, an alkyl group which may be substituted, or the like, Y represents hydrogen atom or an alkyl group which may be substituted, and Z represents hydrogen atom or an alkyl group which may be substituted].

  由以下一般式（1）表示的化合物或其盐，具有优越的抑制对4型PLA2的活性，因此具有前列腺素和/或白三烯产生抑制作用【X代表卤素原子、可能被取代的烷基或类似物，Y代表氢原子或可能被取代的烷基，Z代表氢原子或可能被取代的烷基】。
• [EN] AZAINDOLINES<br/>[FR] AZAINDOLINES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014056871A1

  公开（公告）日：2014-04-17

  Disclosed are compounds of Formula (I), or pharmaceutically acceptable salts thereof, wherein W, Y, Z, R1, R2, R3 and R4 are as described in this application, and methods of using the compounds in the treatment of cancer.

  揭示了式（I）的化合物或其药用盐，其中W、Y、Z、R1、R2、R3和R4如本申请中所述，并且使用这些化合物治疗癌症的方法。