3-氟-4-硝基苯腈 | 218632-01-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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-氟-4-硝基苯腈
• 中文别名: 3-氟-4-硝基苯甲腈
• 英文名称: 3-fluoro-4-nitrobenzonitrile
• CAS: 218632-01-0
• 化学式: C₇H₃FN₂O₂
• mdl: MFCD04973417
• 分子量: 166.111
• InChiKey: OZXCOGPRBUSXLE-UHFFFAOYSA-N

物化性质

• 熔点：
  72-73°C
• 沸点：
  316.4±27.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  适用于室温且干燥的环境

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Fluoro-4-nitrobenzonitrile
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H314: Causes severe skin burns and eye damage
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
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Fluoro-4-nitrobenzonitrile
CAS number: 218632-01-0

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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
This product should be handled only by, or under the close supervision of, those properly qualified
Handling:
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3FN2O2
Molecular weight: 166.1

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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 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
UN Number: UN3261 Class: 8 Packing group: II
Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (3-Fluoro-4-nitrobenzonitrile)

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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

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  1-(3-氟-4-硝基苯基)甲胺	(3-Fluoro-4-nitrophenyl)methanamine	160538-52-3	C7H7FN2O2	170.143
  3-氟-4-硝基苯甲酰胺	3-fluoro-4-nitro-benzamide	3556-52-3	C7H5FN2O3	184.127
  3-氟-4-氨基苯腈	4-cyano-2-fluoroaniline	63069-50-1	C7H5FN2	136.129

反应信息

• 作为反应物：
  描述：

  3-氟-4-硝基苯腈 在 水 、 过氧化脲素 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 以60%的产率得到3-氟-4-硝基苯甲酰胺
  参考文献：
  名称：

  [EN] THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS
  [FR] THIÉNOPYRIMIDINES POUR COMPOSITIONS PHARMACEUTIQUES

  摘要：

  本发明涉及包含按照式(I)的噻吡嘧啶化合物的新型药物组合物。此外，本发明涉及利用该发明的噻吡嘧啶化合物制备用于预防和/或治疗受Mnk1和/或Mnk2（Mnk2a或Mnk2b）激酶活性抑制影响的疾病的药物组合物，其中X从CH或N中选取。

  公开号：

  WO2010023181A1
• 作为产物：
  描述：

  3,4-二氟苯腈 在 盐酸 、 sodium perborate tetrahydrate 、 氨 、 溶剂黄146 作用下， 以 四氢呋喃 、 水 为溶剂， 20.0~110.0 ℃ 、101.33 kPa 条件下， 反应 25.0h， 生成 3-氟-4-硝基苯腈
  参考文献：
  名称：

  一种3-氟-4-硝基苯甲酸的制备方法

  摘要：

  本发明涉及有机化学领域，特别是涉及一种3‑氟‑4‑硝基苯甲酸的制备方法，所述制备方法包括如下步骤：用3,4‑二氟苯腈作为原料，先与取代试剂反应制得4‑氨基‑3‑氟苯腈，然后将4‑氨基‑3‑氟苯腈与酸试剂反应转化为氨基盐后，再将氨基盐进行氧化反应，氨基盐进行氧化反应的反应快速且杂质少，最后经过氰基水解得到3‑氟‑4‑硝基苯甲酸，总收率可达到60％以上，且该制备方法的生产过程简洁、总收率高、生产安全性高、成本低、三废少。#imgabs0#

  公开号：

  CN117945917A

文献信息

• [EN] TRPV4 ANTAGONISTS<br/>[FR] ANTAGONISTES DE TRPV4
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013012500A1

  公开（公告）日：2013-01-24

  The present invention relates to spirocarbamate compounds of Formula (I) in which R1, (R2)Y, R3, R4, X and A have the meanings given in the specification. The invention further provides pharmaceutical compositions containing the compounds or pharmaceutically acceptable salts thereof and relates to their use of these compounds as TRPV4 antagonists in treating or preventing conditions associated with TRPV4 imbalance.

  本发明涉及式（I）中的螺环氨基甲酸酯化合物，其中R1，（R2）Y，R3，R4，X和A具有规范中给定的含义。该发明还提供含有这些化合物或其药用可接受盐的药物组合物，并涉及将这些化合物用作TRPV4拮抗剂以治疗或预防与TRPV4失衡相关的疾病。
• ORGANIC ELECTROLUMINESCENT MATERIALS AND DEVICES
  申请人：Universal Display Corporation

  公开号：US20160218303A1

  公开（公告）日：2016-07-28

  A family of phosphorescent emitter compounds containing a carbene ligand L A selected from the group consisting of: is disclosed. These compounds enhance the performance of OLEDs when incorporated therein.

  揭示了一类含有从以下组中选择的卡宾配体L的磷光发射物化合物家族。这些化合物在其中加入后提高了OLED的性能。
• [EN] THIENOPYRIMIDINES CONTAINING A SUBSTITUTED ALKYL GROUP FOR PHARMACEUTICAL COMPOSITIONS<br/>[FR] THIÉNOPYRIMIDINES CONTENANT UN GROUPE ALKYLE SUBSTITUÉ POUR DES COMPOSITIONS PHARMACEUTIQUES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2011104340A1

  公开（公告）日：2011-09-01

  The present invention relates to novel thienopyhmidine compounds of general formula pharmaceutical compositions comprising these compounds and their therapeutic use for the prophylaxis and/or treatment of diseases which can be influenced by the inhibition of the kinase activity of Mnk1 and/or Mnk2 (Mnk2a or Mnk2b) and/or variants thereof.

  本发明涉及一类新型的噻吩并吡啶化合物，其具有通用公式，包括含有这些化合物的药物组合物，以及它们用于预防或治疗可以通过抑制Mnk1和/或Mnk2（Mnk2a或Mnk2b）及其变体的激酶活性而影响的疾病的疗法。
• TNF -Alpha Modulating Benzimidazoles
  申请人：UCB Biopharma SPRL

  公开号：US20150152065A1

  公开（公告）日：2015-06-04

  A series of benzimidazole derivatives, being potent modulators of human TNFα activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including autoimmune and inflammatory disorders; neurological and neurodegenerative disorders; pain and nociceptive disorders; cardiovascular disorders; metabolic disorders; ocular disorders; and oncological disorders.

  一系列苯并咪唑衍生物，作为人类肿瘤坏死因子α活性的强效调节剂，因此在治疗和/或预防各种人类疾病方面具有益处，包括自身免疫和炎症性疾病；神经和神经退行性疾病；疼痛和痛觉障碍；心血管疾病；代谢性疾病；眼科疾病；以及肿瘤学疾病。
• Discovery of GSK2798745: A Clinical Candidate for Inhibition of Transient Receptor Potential Vanilloid 4 (TRPV4)
  作者：Carl A. Brooks、Linda S. Barton、David J. Behm、Hilary S. Eidam、Ryan M. Fox、Marlys Hammond、Tram H. Hoang、Dennis A. Holt、Mark A. Hilfiker、Brian G. Lawhorn、Jaclyn R. Patterson、Patrick Stoy、Theresa J. Roethke、Guosen Ye、Steve Zhao、Kevin S. Thorneloe、Krista B. Goodman、Mui Cheung

  DOI：10.1021/acsmedchemlett.9b00274

  日期：2019.8.8

  GSK2798745, a clinical candidate, was identified as an inhibitor of the transient receptor potential vanilloid 4 (TRPV4) ion channel for the treatment of pulmonary edema associated with congestive heart failure. We discuss the lead optimization of this novel spirocarbamate series and specifically focus on our strategies and solutions for achieving desirable potency, rat pharmacokinetics, and physicochemical

  临床候选药物GSK2798745被确定为瞬态受体电位香草酸4（TRPV4）离子通道的抑制剂，可用于治疗与充血性心力衰竭相关的肺水肿。我们讨论了这种新型螺氨基甲酸酯系列产品的主要优化方法，并特别关注了实现所需功效，大鼠药代动力学和理化性质的策略和解决方案。我们强调了使用构象偏倚来传递效力，优化分配体积和未结合清除率，以实现理想的体内平均停留时间。