3,4-双(三氟甲基)硝基苯 | 1978-20-7

• 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: 3,4-双(三氟甲基)硝基苯
• 英文名称: 4-Nitro-1.2-bis-trifluormethyl-benzol
• 英文别名: 4-Nitro-1,2-bis(trifluoromethyl)benzene
• CAS: 1978-20-7
• 化学式: C₈H₃F₆NO₂
• mdl: MFCD00728841
• 分子量: 259.108
• InChiKey: QGNGVSKFAUEJDF-UHFFFAOYSA-N

物化性质

• 熔点：
  23-25 °C
• 沸点：
  103-104°C 18mm
• 密度：
  1.539±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  T
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2904909090

SDS

Name:	4-Nitro-1 2-di(trifluoromethyl)benzene 97% Material Safety Data Sheet
Synonym:	3,4-Bis(trifluoromethyl)nitrobenzen
CAS:	1978-20-7

Section 1 - Chemical Product MSDS Name:4-Nitro-1 2-di(trifluoromethyl)benzene 97% Material Safety Data Sheet
Synonym:3,4-Bis(trifluoromethyl)nitrobenzen

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1978-20-7	4-Nitro-1,2-di(trifluoromethyl)benzene	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1978-20-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 103 - 104 deg C @18mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H3F6NO2
Molecular Weight: 259

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1978-20-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Nitro-1,2-di(trifluoromethyl)benzene - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 1978-20-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1978-20-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1978-20-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4-双(三氟甲基)硝基苯 在 palladium 10% on activated carbon 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以100%的产率得到3,4-双三氟甲基苯胺
  参考文献：
  名称：

  基于邻氨基吡啶基炔基支架的有效抗过敏剂的发现

  摘要：

  免疫介导的过敏性疾病非常需要有效的治疗剂。在此，我们报告了邻氨基吡啶基炔系列作为新型口服生物可利用的抗过敏药物的设计、合成和构效关系，并通过表型筛选进行了鉴定。化合物优化产生了高效的化合物36 ，它以剂量依赖性方式有效抑制肥大细胞脱颗粒（RBL-2H3细胞的IC 50为2.54 nM；腹膜肥大细胞（PMC）为48.28 nM），具有良好的治疗指数。它还调节 IgE/Ag 刺激的 RBL-2H3 细胞中 FcεRI 介导的下游信号蛋白的激活。此外， 36在被动全身过敏反应（PSA）和屋尘螨（HDM）诱导的肺部过敏性炎症小鼠模型中表现出优异的体内药代动力学特性和抗过敏功效。此外，对激酶谱的初步分析确定了 Src 家族激酶作为36的潜在靶标。化合物36可能作为未来抗过敏药物发现的新的有价值的先导化合物。

  DOI：

  10.1021/acs.jmedchem.1c00976
• 作为产物：
  描述：

  2-氨基-5-硝基三氟甲苯 在 CuI 、 sodium iodide 、 sodium nitrite 作用下， 以 硫酸 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 3,4-双(三氟甲基)硝基苯
  参考文献：
  名称：

  Glycine receptor antagonists and the use thereof

  摘要：

  治疗或预防与中风、缺血、中枢神经系统创伤、低血糖和手术相关的神经元损失的方法，以及治疗包括阿尔茨海默病、肌萎缩侧索硬化、亨廷顿病和唐氏综合症在内的神经退行性疾病，治疗或预防兴奋性氨基酸过度活跃的副作用，以及治疗焦虑、慢性疼痛、癫痫、诱导麻醉和治疗精神病的方法，通过向需要此类治疗的动物施用一种对甘氨酸结合位点具有高亲和力、无PCP副作用且能穿过动物血脑屏障的化合物来进行披露。还披露了新型的1,4-二氢喹诺酮-2,3-二酮，及其药物组合物。还披露了1,4-二氢喹诺酮-2,3-二酮的高度可溶性铵盐。

  公开号：

  US05514680A1

文献信息

• Structure–activity relationships of antitubercular salicylanilides consistent with disruption of the proton gradient via proton shuttling
  作者：Ill-Young Lee、Todd D. Gruber、Amanda Samuels、Minhan Yun、Bora Nam、Minseo Kang、Kathryn Crowley、Benjamin Winterroth、Helena I. Boshoff、Clifton E. Barry

  DOI：10.1016/j.bmc.2012.10.056

  日期：2013.1

  A series of salicylanilides was synthesized based on a high-throughput screening hit against Mycobacterium tuberculosis. A free phenolic hydroxyl on the salicylic acid moeity is required for activity, and the structure-activity relationship of the aniline ring is largely driven by the presence of electron withdrawing groups. We synthesized 94 analogs exploring substitutions of both rings and the linker region in this series and we have identified multiple compounds with low micromolar potency. Unfortunately, cytotoxicity in a murine macrophage cell line trends with antimicrobial activity, suggesting a similar mechanism of action. We propose that salicylanilides function as proton shuttles that kill cells by destroying the cellular proton gradient, limiting their utility as potential therapeutics. Published by Elsevier Ltd.
• Yagupol'skii,L.M. et al., Journal of general chemistry of the USSR, 1969, vol. 39, p. 2007 - 2010
  作者：Yagupol'skii,L.M. et al.

  DOI：——

  日期：——
• 790. The synthesis of 4,5-bistrifluoromethylbenzimidazole
  作者：J. Fernandez-Bolaños、W. G. Overend、A. Sykes、J. C. Tatlow、E. H. Wiseman

  DOI：10.1039/jr9600004003

  日期：——
• THEODORIDIS, GEORGE
  作者：THEODORIDIS, GEORGE

  DOI：——

  日期：——
• FLUORINE-CONTAINING COPOLYMER COMPOSITION AND PROCESS FOR PRODUCTION THEREOF
  申请人：Asahi Glass Company, Limited

  公开号：EP2338935B1

  公开（公告）日：2012-12-12