3-氯-2,4-二氟苯胺 | 2613-34-5

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯胺系列
• 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-氯-2,4-二氟苯胺
• 中文别名: 2,4-二氟-3-氯苯胺
• 英文名称: 3-chloro-2,4-difluoroaniline
• 英文别名: 2,4-difluoro-3-chloro-aniline
• CAS: 2613-34-5
• 化学式: C₆H₄ClF₂N
• mdl: MFCD00042200
• 分子量: 163.554
• InChiKey: BNTNWQPIBPBJOO-UHFFFAOYSA-N

物化性质

• 熔点：
  60-62°C
• 沸点：
  222.8±35.0 °C(Predicted)
• 密度：
  1.459±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2921420090
• 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
Product Name: 3-Chloro-2,4-difluoroaniline
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: 3-Chloro-2,4-difluoroaniline
CAS number: 2613-34-5

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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, refrigerated.
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: C6H4ClF2N
Molecular weight: 163.6

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氯-2,4-二氟硝基苯	2-chloro-1,3-difluoro-4-nitrobenzene	3847-58-3	C6H2ClF2NO2	193.537

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	1,2-diamino-4-chloro-3,5-difluorobenzene	170098-84-7	C6H5ClF2N2	178.569
  6-溴-3-氯-2,4-二氟苯胺	2-bromo-5-chloro-4,6-difluoroaniline	201849-12-9	C6H3BrClF2N	242.45
  ——	2-amino-4-chloro-3,5-difluorobenzaldehyde	318684-53-6	C7H4ClF2NO	191.565
  2,4-二氟苯胺	2,4-difluorophenylamine	367-25-9	C6H5F2N	129.109
  ——	3-Chloro-2,4-difluoro-(trifluoroacetamido)benzene	170098-82-5	C8H3ClF5NO	259.563

反应信息

• 作为反应物：
  描述：

  3-氯-2,4-二氟苯胺 在 N-碘代丁二酰亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以62%的产率得到3-chloro-2,4-difluoro-6-iodoaniline
  参考文献：
  名称：

  [EN] INHIBITORS OF PROTEIN ARGININE DEIMINASES
  [FR] INHIBITEURS DE PROTÉINE ARGININE DÉIMINASES

  摘要：

  本文提供了蛋白精氨酸去亚氨基酶（PADs）的抑制剂，包括所述化合物的药物组合物，以及使用所述化合物治疗疾病的方法。

  公开号：

  WO2019152883A1
• 作为产物：
  描述：

  3-氯-2,4-二氟硝基苯 以57%的产率得到3-氯-2,4-二氟苯胺
  参考文献：
  名称：

  Process for the preparation of fluoroanilines from fluorinated nitrated

  摘要：

  本发明涉及一种用于制备式(I)的氟苯胺的过程，其中将式(II)的氟化硝基苯化合物在液体介质中在催化剂存在下进行催化氢化，在氢气压力下进行催化还原反应和可选的氢解反应，其中式(II)的化合物逐渐引入所述介质中，以使液体中的式(II)的含量保持小于或等于1000 ppm的质量，以有选择地形成式(I)的化合物。

  公开号：

  US05856577A1

文献信息

• BENZIMIDAZOLE AND IMADAZOPYRIDINE CARBOXIMIDAMIDE COMPOUNDS
  申请人：Gilead Sciences, Inc.

  公开号：US20160333009A1

  公开（公告）日：2016-11-17

  The present disclosure provides indoleamine 2,3-dioxygenase 1 (IDOL) inhibitors of Formula I: or pharmaceutically acceptable salts thereof, in which X, L, n, m, R 1 , R 2a , R 2b , R n , R m , and R t are as defined herein, as well as pharmaceutical compositions that include a compound of Formula I, or pharmaceutically acceptable salts thereof, and methods of using the same to treat conditions mediated by IDO1.

  本公开提供了式I的吲哌酮2,3-二氧化酶1（IDOL）抑制剂： 或其药学上可接受的盐，其中X、L、n、m、R 1 、R 2a 、R 2b 、R n 、R m 和R t 如本文所定义，以及包括式I化合物的药物组合物，或其药学上可接受的盐，并使用这些方法来治疗由IDO1介导的疾病。
• [EN] QUINAZOLINE DERIVATIVES<br/>[FR] DERIVES DE QUINAZOLINE
  申请人：ASTRAZENECA AB

  公开号：WO2005028469A1

  公开（公告）日：2005-03-31

  The invention concerns quinazoline derivatives of Formula (I): wherein each of R1, X1, R2, R3, R5, n and m have any of the meanings defined in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use as an antiproliferative agent in the prevention or treatment of tumours which are sensitive to inhibition of EGF and erbB receptor tyrosine kinases.

  这项发明涉及式(I)的喹唑啉衍生物：其中R1、X1、R2、R3、R5、n和m中的每一个具有描述中定义的任意含义；它们的制备方法，含有它们的药物组合物以及它们在制造用作抗增殖剂的药物时的用途，用于预防或治疗对EGF和erbB受体酪氨酸激酶抑制敏感的肿瘤。
• [EN] AMINOQUINAZOLINE DERIVATIVES AND THEIR SALTS AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS D'AMINOQUINAZOLINE, LEURS SELS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2014177038A1

  公开（公告）日：2014-11-06

  Provided herein are aminoquinazoline compounds, salts and uses thereof. The compounds have Formula (I), or a stereoisomer, a geometric isomer, a tautomer, an N-oxide, a hydrate, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof. Also provided herein are pharmaceutical compositions containing the compounds disclosed herein, and uses of the compounds or the compositions for preventing, managing, treating or lessening the severity of a proliferative disorder in a patient and for modulating the protein tyrosine kinase activity.

  本文提供了氨基喹唑啉化合物、盐及其用途。这些化合物具有式(I)，或其立体异构体、几何异构体、互变异构体、N-氧化物、水合物、溶剂合物、代谢物、药学上可接受的盐或其前药。本文还提供了含有上述化合物的药物组合物，以及利用这些化合物或组合物预防、管理、治疗或减轻患者体内增殖性疾病的严重程度，并调节蛋白酪氨酸激酶活性的用途。
• Synthesis and antitumor activity of novel 6,7,8-trimethoxy N-aryl-substituted-4-aminoquinazoline derivatives
  作者：Fang Liu、Ziyou Huai、Guotai Xia、Liuping Song、Sha Li、Yulan Xu、Kangjun Hong、Mingyue Yao、Gang Liu、Yinjiu Huang

  DOI：10.1016/j.bmcl.2018.05.033

  日期：2018.8

  A series of 6,7,8-trimethoxy N-aryl-substituted-4-aminoquinazoline derivatives were synthesized as epidermal growth factor receptor (EGFR) inhibitors, and their antitumor activities were assessed in the gastric cancer cell line SGC7901 using MTT assay. All compounds of Tg1–14 were found to inhibit SGC7901 cell proliferation, and compound Tg11 (IC50 = 0.434 μM) was found to be slightly more effective

  合成了一系列6,7,8-三甲氧基N-芳基取代的4-氨基喹唑啉衍生物作为表皮生长因子受体（EGFR）抑制剂，并使用MTT分析法评估了它们在胃癌细胞系SGC7901中的抗肿瘤活性。发现所有Tg1 – 14化合物均抑制SGC7901细胞增殖，并且发现化合物Tg11（IC 50  = 0.434μM）对SGC7901细胞的疗效比表柔比星（IC 50  = 5.16μM）略高。这表明化合物Tg11可以用作开发更有效的抗肿瘤剂的新的取代结构。免疫印迹分析表明用Tg11处理（40μM，持续30分钟）导致EGF诱导的ERK1 / 2磷酸化几乎完全被抑制，表明其抗增殖作用与ERK1 / 2激活的抑制密切相关。这些数据暗示Tg11是能够抑制细胞增殖的潜在抗癌剂。
• QUINAZOLINE DERIVATIVE, PREPARATION METHOD THEREFOR, INTERMEDIATE, COMPOSITION AND APPLICATION THEREOF
  申请人：Xia Guangxin

  公开号：US20140206687A1

  公开（公告）日：2014-07-24

  Disclosed are as represented by Formula (I) a quinazoline derivative and a pharmaceutical acceptable salt thereof, or, an enantiomer, a non-enantiomer, a tautomer, a racemate, a solvate, a metabolic precursor, or a prodrug of both. Also disclosed are a preparation method therefor, an intermediate, a pharmaceutical composition having the quinazoline derivative, and an application thereof. The quinazoline derivative of the present invention is provided with improved anti-tumor activity.

  根据公式（I）所表示的是喹唑啉衍生物及其药用可接受盐，或者其对映体、非对映体、互变异构体、消旋体、溶剂合物、代谢前体或两者的前药。还公开了其制备方法、中间体、含有喹唑啉衍生物的药物组合物以及其应用。本发明的喹唑啉衍生物具有改善的抗肿瘤活性。

表征谱图