3,5-双(三氟甲基)乙酰苯胺 | 16143-84-3

• 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: 3,5-双(三氟甲基)乙酰苯胺
• 中文别名: 3,5-二(三氟甲基)乙酰苯胺
• 英文名称: N-(3,5-bis(trifluoromethyl)phenyl)acetamide
• 英文别名: n-[3,5-Bis(trifluoromethyl)phenyl]acetamide
• CAS: 16143-84-3
• 化学式: C₁₀H₇F₆NO
• mdl: MFCD00089454
• 分子量: 271.162
• InChiKey: XMKZELXFBZUGEY-UHFFFAOYSA-N

物化性质

• 熔点：
  160 °C
• 沸点：
  262.6±40.0 °C(Predicted)
• 密度：
  1.430±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090

SDS

Name:	N1-[3 5-di(trifluoromethyl)phenyl]acetamide 97% Material Safety Data Sheet
Synonym:
CAS:	16143-84-3

Section 1 - Chemical Product MSDS Name:N1-[3 5-di(trifluoromethyl)phenyl]acetamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16143-84-3	N1-[3,5-Di(trifluoromethyl)phenyl]acet	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause 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:

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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:
Vacuum or sweep up material and place into a suitable disposal 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16143-84-3: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 160 - 162 deg C
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: C10H7F6NO
Molecular Weight: 271

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, reducing 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# 16143-84-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N1-[3,5-Di(trifluoromethyl)phenyl]acetamide - 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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 16143-84-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16143-84-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16143-84-3 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：

  3,5-双(三氟甲基)乙酰苯胺 在 硫酸 、 palladium 10% on activated carbon 、 水 、 氢气 、 硝酸 、 sodium hydroxide 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 4.0h， 生成 3,5-二(三氟甲基)-1,2-苯二胺
  参考文献：
  名称：

  Chiral 2-aminobenzimidazole bifunctional organocatalysts: effect of di-CF3 and TFA on catalytic mechanisms

  摘要：

  (S,S)-trans-Cyclohexanediamine-5,7-di-CF3-benzimidazole (3b) was developed as a new chiral bifunctional organocatalyst and successfully applied to Michael addition of diethyl malonate to nitroolefins (up to 99%, 98% ee) under neutral condition. Systematic investigation on the catalytic mechanism revealed that the role of the guanidine moiety and the dimethylamine moiety in catalysts might be reversed with respect to Bronsted/Lewis acidic or basic functionalities, depending on the reaction conditions (neutral or TFA co-catalyst). Generally, di-CF3 group substituted 2-aminobenzimidazole catalysts in neutral condition and non-substituted 2-aminobenzimidazole catalysts in co-catalyst (TFA) condition give high chemical yield and enantioselectivity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.12.021
• 作为产物：
  描述：

  3,5-二(三氟甲基)硝基苯 在 溶剂黄146 、 铂 作用下， 生成 3,5-双(三氟甲基)乙酰苯胺
  参考文献：
  名称：

  合成抗疟药；磺胺的某些衍生物的制备。

  摘要：

  DOI：

  10.1021/ja01212a070
• 作为试剂：
  描述：

  2-(7-(benzyloxy)heptyl)pyridine 在 3,5-双(三氟甲基)乙酰苯胺 、 苄基三丁基氯化铵 、 C₅₃H₃₈B₂F₂₀ 、 频那醇硼烷 、 sodium hydroxide 作用下， 以 氯仿 、 水 为溶剂， 反应 24.0h， 生成 (R)-2-(7-(benzyloxy)heptyl)-1-tosylpiperidine
  参考文献：
  名称：

  硼烷催化的 2-烷基吡啶的不对称还原†

  摘要：

  在此，首次报道了一种对映选择性还原未受保护的 2-烷基吡啶的方法。通过使用频联硼烷和酰胺作为还原剂，通过涉及 1,4-硼氢化和随后转移氢化的级联过程合成了大量 2-烷基哌啶，产量高且对映选择性优异。所得产品可以很容易地转化为天然生物碱。

  DOI：

  10.1002/cjoc.202400671

文献信息

• Evaluation of dipole moment and electrophilicity on the nature of click-type coupling reaction between thioamide and sulfonyl azide
  作者：Muhammad Aswad、Junya Chiba、Takenori Tomohiro、Yasumaru Hatanaka

  DOI：10.1016/j.tetlet.2016.02.028

  日期：2016.3

  computational investigation on sulfonyl amidine formation from thioamides and sulfonyl azides is described. The data support a non-concerted two-step pathway for the coupling reaction and also indicate that dipole moment of thioamide and electrophilicity of sulfonyl azide would be significant factors for the reaction efficiency. A simple reactivity prediction of the coupling reaction was demonstrated by preliminary

  描述了由硫代酰胺和磺酰基叠氮化物形成磺酰基am的实验和计算研究的合作。数据支持偶合反应的非证实性两步途径，并且还表明硫酰胺的偶极矩和磺酰叠氮化物的亲电性将是影响反应效率的重要因素。通过对这些因素的初步计算机评估，证明了偶联反应的简单反应性预测，由此我们成功地从库存中的几种硫代酰胺和磺酰叠氮化物中成功选出了一对具有高反应性的良好反应物。
• Organophotoredox-Catalyzed Three-Component Coupling of Heteroatom Nucleophiles, Alkenes, and Aliphatic Redox Active Esters
  作者：Shotaro Shibutani、Kazunori Nagao、Hirohisa Ohmiya

  DOI：10.1021/acs.orglett.1c00211

  日期：2021.3.5

  catalytic process for vicinal difunctionalization of alkenes using heteroatom nucleophiles and aliphatic redox active esters. A wide range of heteroatom nucleophiles including alcohols, water, carboxylic acids, amides, and halogens can be used for this reaction. This radical relay type reaction allows forging of C(sp3)–C(sp3) with a carbon-centered radical and C(sp3)–heteroatom bonds with a benzyl

  这份手稿描述了使用杂原子亲核试剂和脂肪族氧化还原活性酯对烯烃进行邻位双官能化的可见光介导的有机光氧化还原催化过程。包括醇、水、羧酸、酰胺和卤素在内的多种杂原子亲核试剂均可用于该反应。这种自由基接力型反应允许在一步中以碳为中心的自由基和 C(sp 3 )-杂原子与乙烯基芳烃上的苄基阳离子形成具有完全区域选择性的 C(sp 3 )–C(sp 3 )键。
• [EN] COMPOSITIONS AND METHODS OF MODULATING IMMUNE RESPONSE<br/>[FR] COMPOSITIONS ET MÉTHODES DE MODULATION DE RÉPONSE IMMUNITAIRE
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2017210600A1

  公开（公告）日：2017-12-07

  Disclosed herein are methods, pharmaceutical compositions, and vaccines for modulating an immune response. Also disclosed, herein are methods, pharmaceutical compositions, and vaccines for inducing an immune response.

  本文披露了调节免疫应答的方法、药物组合物和疫苗。同时，本文还披露了诱导免疫应答的方法、药物组合物和疫苗。
• [EN] 1,2,4-SUBSTITUERTE 1,2,3,4-TETRAHYDRO-AND 1,2 DIHYDRO-QUINOLINE AND 1,2,3,4-TETRAHYDRO-QUINOXALINE DERIVATIVES AS CETP INHIBITORS FOR THE TREATMENT OF ATHEROSCLEROSIS AND OBESITY<br/>[FR] DERIVES DE 1,2,3,4-TETRAHYDRO- ET 1,2 DIHYDRO-QUINOLEINE ET 1,2,3,4-TETRAHYDRO-QUINOXALINE 1,2,4-SUBSTITUES, UTILES COMME INHIBITEURS DE CETP POUR LE TRAITEMENT DE L'ATHEROSCLEROSE ET DE L'OBESITE
  申请人：PFIZER PROD INC

  公开号：WO2004085401A1

  公开（公告）日：2004-10-07

  Quinoline and quinoxaline compounds of formula I and III wherein the subtituent are as defined in claims 1 and 15, pharmaceutical compositions containing such compounds and the use of such compounds to elevate certain plasma lipid levels, including high density lipoprotein-cholesterol and to lower certain other plasma lipid levels, such as LDL-cholesterol and triglycerides and accordingly to treat diseases which are exacerbated by low levels of HDL cholesterol and/or high levels of LDL-cholesterol and triglycerides, such as atherosclerosis and cardiovascular diseases in some mammals, including humans.

  喹啉和喹啉并喹啉化合物的公式I和III，其中取代基如权利要求1和15中所定义的，含有这种化合物的药物组合物以及使用这种化合物来提高某些血浆脂质水平，包括高密度脂蛋白胆固醇，并降低其他一些血浆脂质水平，如LDL胆固醇和甘油三酯，并因此治疗由HDL胆固醇水平低和/或LDL胆固醇和甘油三酯水平高加重的疾病，如动脉粥样硬化和心血管疾病在某些哺乳动物中，包括人类。
• Glycine receptor antagonists and the use thereof
  申请人：The State of Oregon, acting by and through The Oregon State Board of

  公开号：US05514680A1

  公开（公告）日：1996-05-07

  Methods of treating or preventing neuronal loss associated with stroke, ischemia, CNS trauma, hypoglycemia and surgery, as well as treating neurodegenerative diseases including Alzheimer's disease, amyotrophic lateral sclerosis, Huntington's disease and Down's syndrome, treating or preventing the adverse consequences of the hyperactivity of the excitatory amino acids, as well as treating anxiety, chronic pain, convulsions, inducing anesthesia and treating psychosis are disclosed by administering to an animal in need of such treatment a compound having high affinity for the glycine binding site, lacking PCP side effects and which crosses the blood brain barrier of the animal. Also disclosed are novel 1,4-dihydroquinoxaline-2,3-diones, and pharmaceutical compositions thereof. Also disclosed are highly soluble ammonium salts of 1,4-dihydroquinoxaline-2,3-diones.

  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。