2-硝基-4,5-二氟甲苯 | 127371-50-0

• 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: 2-硝基-4,5-二氟甲苯
• 中文别名: 4,5-二氟-2-硝基甲苯
• 英文名称: 1,2-difluoro-4-methyl-5-nitrobenzene
• 英文别名: 4,5-difluoro-2-nitrotoluene
• CAS: 127371-50-0
• 化学式: C₇H₅F₂NO₂
• mdl: MFCD04973772
• 分子量: 173.119
• InChiKey: DJEBTFSOEQWELL-UHFFFAOYSA-N

物化性质

• 沸点：
  224.5±35.0 °C(Predicted)
• 密度：
  1.374±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 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：
  45.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xi
• 海关编码：
  2904909090
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P261,P264,P270,P271,P273,P301+P310+P330,P304+P340+P311,P391,P403+P233,P405,P501
• 危险品运输编号：
  3077
• 危险性描述：
  H301,H331,H410

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4,5-Difluoro-2-nitrotoluene
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
Causes skin irritation
H315:
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
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.
Ingredient name: 4,5-Difluoro-2-nitrotoluene
CAS number: 127371-50-0

---

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.

---

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.
Store in closed vessels.
Storage:

---

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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H5F2NO2
Molecular weight: 173.1

---

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
UN Number: UN2810 Class: 6.1 Packing group: III
Proper shipping name: TOXIC, LIQUIDS, ORGANIC, N.O.S. OR TOXIC, LIQUIDS, ORGANIC, N.O.S. INHALA-
TION HAZARD, PACKING GROUP I, ZONE A OR B (4,5-Difluoro-2-nitrotoluene)

---

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

制备方法与用途

用途 2-硝基-4,5-二氟甲苯是一种烃类衍生物，用作有机合成中间体。

制备 生成2-硝基-4,5-二氟甲苯的途径有两种。一种是以取代甲苯为原料，在硫酸和硝酸的混合酸中进行一阶段硝化反应获得二硝基甲苯；另一种方法则是以硝酸甲苯为原料，通过芳环上的取代反应生成硝基甲苯衍生物。2-硝基-4,5-二氟甲苯则以4,5-二氟甲苯作为起始物料，经过硝化反应制备得到。

反应信息

• 作为反应物：
  描述：

  2-硝基-4,5-二氟甲苯 在 CrO₃ 、 硫酸 作用下， 以 水 、 溶剂黄146 、 乙酸乙酯 为溶剂， 生成 4,5-二氟-2-硝基苯甲酸
  参考文献：
  名称：

  Intermediates for preparing 1,4-dihydro-4-oxo-quinoline-3-carboxylic acid esters

  摘要：

  式的化合物： 其中Y为OR¹，氟，氯，甲基， R¹和R³分别选自氢和C₁-C₄烷基，R²为C₁-C₄烷基，X为氟，氯或溴，但当Y为OH时，X不能为溴，且X只能为氟当且仅当R²为甲基。

  公开号：

  EP0342849A3
• 作为产物：
  描述：

  3,4-二氟甲苯 在 硫酸 、 硝酸 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 生成 2-硝基-4,5-二氟甲苯
  参考文献：
  名称：

  Intermediates for preparing 1,4-dihydro-4-oxo-quinoline-3-carboxylic acid esters

  摘要：

  式的化合物： 其中Y为OR¹，氟，氯，甲基， R¹和R³分别选自氢和C₁-C₄烷基，R²为C₁-C₄烷基，X为氟，氯或溴，但当Y为OH时，X不能为溴，且X只能为氟当且仅当R²为甲基。

  公开号：

  EP0342849A3

文献信息

• HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE
  申请人：Borchardt Allen J.

  公开号：US20100120741A1

  公开（公告）日：2010-05-13

  The present invention relates to compounds and methods which may be useful as inhibitors of H 1 R and/or H 4 R for the treatment or prevention of inflammatory, autoimmune, allergic, and ocular diseases.

  本发明涉及化合物和方法，这些化合物和方法可能用作H1R和/或H4R的抑制剂，用于治疗或预防炎症性、自身免疫性、过敏性和眼部疾病。
• NOVEL COMPOUNDS 515
  申请人：Ducray Richard

  公开号：US20100105655A1

  公开（公告）日：2010-04-29

  There is provided novel pyrimidine derivatives of formula (I) or pharmaceutically acceptable salts thereof, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  提供了化学式（I）的新型嘧啶衍生物或其药用盐，以及它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用。
• NOVEL PYRAZOLO[3,4-d]PYRIMIDINE COMPOUND OR SALT THEREOF
  申请人：TAIHO PHARMACEUTICAL CO., LTD.

  公开号：US20170217970A1

  公开（公告）日：2017-08-03

  To provide a novel compound having a HER2 inhibitory effect and having a cytostatic effect. It is also intended to provide a medicament useful in the prevention and/or treatment of a disease involving HER2, particularly, cancer, on the basis of the HER2 inhibitory effect. The present invention provides a compound of formula (I) wherein X, Y, Z 1 , Z 2 , Z 3 , Z 4 , W, n, R 1 , R 2 , and R 3 have meanings as defined in the present specification, or a salt thereof.

  提供一种具有HER2抑制作用和细胞静止作用的新化合物。还旨在提供一种药物，基于HER2抑制作用，可用于预防和/或治疗涉及HER2的疾病，特别是癌症。本发明提供一种具有以下结构的化合物（I），其中X、Y、Z1、Z2、Z3、Z4、W、n、R1、R2和R3的含义如本说明书中定义，或其盐。
• ANTITUMOR-EFFECT ENHANCER USING PYRAZOLO[3,4-D]PYRIMIDINE COMPOUND
  申请人：Taiho Pharmaceutical Co., Ltd.

  公开号：EP3590516A1

  公开（公告）日：2020-01-08

  To provide a method for treating cancer using a pyrazolo[3,4-d]pyrimidine compound or a salt thereof. The present invention provides an antitumor agent comprising a pyrazolo[3,4-d]pyrimidine compound of formula (I) wherein X, Y, Z1, Z2, Z3, Z4, W, n, R1, R2, and R3 have meanings as defined in the present specification, or a salt thereof and other antitumor agent(s) for combined administration.

  提供一种使用吡唑并[3,4-d]嘧啶化合物或其盐治疗癌症的方法。本发明提供一种抗肿瘤剂，包括公式(I)中的吡唑并[3,4-d]嘧啶化合物，其中X、Y、Z1、Z2、Z3、Z4、W、n、R1、R2和R3的含义如本说明书中定义，或其盐以及其他抗肿瘤剂用于联合治疗。
• 一种2,4,5-三氟苯乙酸的制备方法
  申请人：台州臻挚生物科技有限公司

  公开号：CN112851493B

  公开（公告）日：2022-09-06

  本申请属于药物中间体制备技术领域，公开一种2,4,5‑三氟苯乙酸的制备方法，包括：步骤一，将原料、季铵盐催化剂、环丁砜、氟化钾，反应得第一中间体；步骤二，第一中间体加氢催化反应得第二中间体；步骤三，第二中间体与氟化试剂成盐反应，骤冷，再与亚硝酸钠水溶液重氮化反应，得重氮盐；步骤四，重氮盐经高温裂解，得2,4,5‑三氟甲苯；步骤五至七，将2,4,5‑三氟甲苯依此经卤代、氰化、水解反应，得2,4,5‑三氟苯乙酸。本申请采用的原料易得且成本较低，每一步获得的对应产物的收率均较高，利于2,4,5‑三氟苯乙酸的大生产化。