2-硝基-5-氟苯甲酸甲酯 | 393-85-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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-硝基-5-氟苯甲酸甲酯
• 中文别名: 5-氟-2-硝基苯甲酸甲酯
• 英文名称: methyl 5-fluoro-2-nitrobenzoate
• 英文别名: 3-methoxycarbonyl-4-nitrofluorobenzene
• CAS: 393-85-1
• 化学式: C₈H₆FNO₄
• mdl: MFCD03425619
• 分子量: 199.138
• InChiKey: LCAUVFVOLNRVKG-UHFFFAOYSA-N

物化性质

• 熔点：
  40-42°C
• 沸点：
  282℃
• 密度：
  1.388
• 闪点：
  124℃
• 溶解度：
  可溶于丙酮、二甲基亚砜

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Methyl 5-fluoro-2-nitrobenzoate
Product Name:
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Methyl 5-fluoro-2-nitrobenzoate
Ingredient name:
CAS number: 393-85-1

---

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:

---

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.

---

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.

---

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.

---

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.

---

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: C8H6FNO4
Molecular weight: 199.1

---

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 fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-硝基-5-氟苯甲酸甲酯 在 palladium-carbon sodium hydroxide 、 NaBH(OAc)3 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 水 、 溶剂黄146 、 乙酸乙酯 、 正戊烷 为溶剂， 生成 1,1-dimethylethyl 4-[6-(2,2-difluoroethoxy)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  THERAPEUTIC APPLICATIONS IN THE CARDIOVASCULAR FIELD OF QUINAZOLINEDIONE DERIVATIVES

  摘要：

  本发明的主题是将式(I)化合物以其碱、水合物或溶剂合物形式或其混合物形式用作药物或用于制备用于治疗至少一种心血管疾病和/或预防至少一种心血管疾病的药物。

  公开号：

  US20120184522A1
• 作为产物：
  描述：

  3-氟苯甲酸甲酯 在 硫酸 、 potassium nitrate 作用下， 以10.6 g (96%)的产率得到2-硝基-5-氟苯甲酸甲酯
  参考文献：
  名称：

  Preparation of trifluoromethylphenyl nitrophenylethers

  摘要：

  一种制备三氟甲基苯基硝基苯醚的方法，包括将三氟甲基卤代苯与碱在共溶剂体系中处理，得到三氟甲基酚根，可以将其作为游离酚分离出来，或者与适当取代的卤代苯反应，制备二苯醚除草剂或其前体。

  公开号：

  US04259510A1
• 作为试剂：
  描述：

  5-环丙基-2-(4-氟苯基)-N-甲基-6-(甲基磺酰氨基)苯并呋喃-3-甲酰胺 、 2-硝基-5-氟苯甲酸甲酯 在 2-硝基-5-氟苯甲酸甲酯 作用下， 以83的产率得到methyl 5-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)-2-nitrobenzoate
  参考文献：
  名称：

  [EN] THERAPEUTIC METHODS
  [FR] PROCÉDÉS THÉRAPEUTIQUES

  摘要：

  本发明涉及一种治疗丙型肝炎的方法，包括在需要的人体内给予本文所述的化合物II或IIB的一个或多个药物可接受的盐，与一个或多个替代丙型肝炎治疗药物联合使用。

  公开号：

  WO2013025992A1

文献信息

• [EN] 2-METHYL-QUINAZOLINES<br/>[FR] 2-MÉTHYL-QUINAZOLINES
  申请人：BAYER PHARMA AG

  公开号：WO2018172250A1

  公开（公告）日：2018-09-27

  The present invention describes 2-methyl-quinazoline compounds of general formula (I), methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions. The 2-methyl substituted quinazoline compounds of general formula(I) effectively and selectively inhibit the Ras-Sos interaction without significantly targeting the EGFR receptor. They are therefore useful for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, such as cancer as a sole agent or in combination with other active ingredients.

  本发明描述了一般式(I)的2-甲基喹唑啉化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及用于制造药物组合物的该化合物的用途。一般式(I)的2-甲基取代喹唑啉化合物有效且选择性地抑制Ras-Sos相互作用，而不显著靶向EGFR受体。因此，它们对于治疗或预防疾病特别是高增殖性疾病，如癌症作为单一药剂或与其他活性成分组合使用是有用的。
• [EN] GLUCOSE UPTAKE INHIBITORS<br/>[FR] INHIBITEURS DE L'ABSORPTION DU GLUCOSE
  申请人：KADMON CORP LLC

  公开号：WO2020005935A1

  公开（公告）日：2020-01-02

  This invention provides compounds that modulate glucose uptake activity and cellular transport/uptake of glucose, and particularly GLUTS3, but also including but not limited to GLUT1-14 (SLC2A1-SLC2A14). Compounds of the invention are useful for treating diseases, including cancer, autoimmune diseases and inflammation, infectious diseases, and metabolic diseases.

  这项发明提供了一种调节葡萄糖摄取活性和细胞对葡萄糖的运输/摄取的化合物，尤其是GLUTS3，但也包括但不限于GLUT1-14（SLC2A1-SLC2A14）。发明中的化合物可用于治疗包括癌症、自身免疫性疾病和炎症、感染性疾病以及代谢性疾病。
• [EN] BICYCLIC HETEROCYCLE DERIVATIVES AND USE THEREOF AS GPR119 MODULATORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES BICYCLIQUES ET LEUR UTILISATION EN TANT QUE MODULATEURS DE GPR119
  申请人：SCHERING CORP

  公开号：WO2009143049A1

  公开（公告）日：2009-11-26

  The present invention relates to Bicyclic Heterocycle Derivatives of formula (I), compositions comprising a Bicyclic Heterocycle Derivative, and methods of using the Bicyclic Heterocycle Derivatives for treating or preventing obesity, diabetes, a metabolic disorder, a cardiovascular disease or a disorder related to the activity of GPR1 19 in a patient.

  本发明涉及公式（I）的双环杂环衍生物，包含双环杂环衍生物的组合物，以及使用双环杂环衍生物治疗或预防患者的肥胖、糖尿病、代谢紊乱、心血管疾病或与GPR119活性相关的疾病的方法。
• [EN] BENZOFURAN COMPOUNDS FOR THE TREATMENT OF HEPATITIS C VIRUS INFECTIONS<br/>[FR] COMPOSÉS BENZOFURANES POUR LE TRAITEMENT D'INFECTIONS PAR LE VIRUS DE L'HÉPATITE C
  申请人：GLAXO GROUP LTD

  公开号：WO2013028371A1

  公开（公告）日：2013-02-28

  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，以及在治疗或预防病毒感染（如HCV感染）及与此类感染相关的疾病中使用这些化合物的用途。
• [EN] THERAPEUTIC OXY-PHENYL-ARYL COMPOUNDS AND THEIR USE<br/>[FR] COMPOSÉS OXY-PHÉNYL-ARYLES THÉRAPEUTIQUES ET LEUR UTILISATION
  申请人：CANCER REC TECH LTD

  公开号：WO2009053694A1

  公开（公告）日：2009-04-30

  The present invention pertains generally to the field of therapeutic compounds, and more specifically to certain oxy phenyl aryl compounds (referred to herein as OPA compounds), as described herein, which, inter alia, inhibit Checkpoint Kinase 2 (CHK2) kinase function. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit CHK2 kinase function, and in the treatment of diseases and conditions that are mediated by CHK2, that are ameliorated by the inhibition of CHK2 kinase function, etc., including proliferative conditions such as cancer, etc., optionally in combination with another agent, for example, (a) a DNA topoisomerase I or II inhibitor; (b) a DNA damaging agent; (c) an antimetabolite or TS inhibitor; (d) a microtubule targeted agent; and (e) ionising radiation.

  本发明总体涉及治疗化合物领域，更具体地涉及如本文所述的某些氧基苯基芳基化合物（以下简称OPA化合物），其中，抑制检查点激酶2（CHK2）激酶功能。本发明还涉及包含此类化合物的药物组合物，以及使用此类化合物和组合物，在体内外抑制CHK2激酶功能，以及治疗由CHK2介导的疾病和状况，包括通过抑制CHK2激酶功能而改善的疾病和状况，等等，包括诸如癌症等增殖性疾病，可选地与另一剂联合使用，例如，（a）DNA拓扑异构酶I或II抑制剂；（b）DNA损伤剂；（c）抗代谢物或TS抑制剂；（d）针对微管的药剂；（e）电离辐射。