3,5-BIS(三氟甲基)苯甲酸乙酯 | 96617-71-9

• 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-BIS(三氟甲基)苯甲酸乙酯
• 中文别名: 3,5-二(三氟甲基)苯甲酸乙酯
• 英文名称: 3,5-bis-trifluoromethylbenzoic acid ethyl ester
• 英文别名: 3,5-bistrifluoromethylbenzoic acid ethyl ester；ethyl 3,5-bis(trifluoromethyl)benzoate；ethyl 3.5-bis(trifluoromethyl)benzoate
• CAS: 96617-71-9
• 化学式: C₁₁H₈F₆O₂
• mdl: MFCD01320684
• 分子量: 286.174
• InChiKey: NBWZJMOEFTYMOF-UHFFFAOYSA-N

物化性质

• 沸点：
  84/10mm
• 密度：
  1.4002 (estimate)
• 稳定性/保质期：
  常温常压下稳定，避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 储存条件：
  密封存储于阴凉干燥的库房，并远离氧化剂。

SDS

Name:	Ethyl 3 5-Bis(Trifluoromethyl)Benzoate 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	96617-71-9

Section 1 - Chemical Product MSDS Name:Ethyl 3 5-Bis(Trifluoromethyl)Benzoate 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
96617-71-9	Ethyl 3,5-Bis(Trifluoromethyl)Benzoate	97	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 96617-71-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Clear liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C11H8F6O2
Molecular Weight: 286.0452

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 96617-71-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 3,5-Bis(Trifluoromethyl)Benzoate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 96617-71-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 96617-71-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96617-71-9 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-BIS(三氟甲基)苯甲酸乙酯 在 一水合肼 作用下， 反应 12.0h， 生成 3,5-二(三氟甲基)苯-1-碳酰肼
  参考文献：
  名称：

  新型甾体 1,3,4-恶二唑的杀虫活性的设计、合成和研究

  摘要：

  设计并合成了一系列具有取代的1,3,4-恶二唑结构的新型甾体衍生物，并评估了目标化合物对五种蚜虫的杀虫活性。大多数测试的化合物表现出对鼠尾草（Hausmann）、桃蚜和柑橘蚜的有效杀虫活性。化合物20g和24g对E. lanigerum 的活性最高，LC 50值分别为 27.6 和 30.4 μg/mL。E. lanigerum中肠细胞的超微结构变化通过透射电子显微镜检测，表明这些甾体恶唑衍生物可能通过破坏昆虫中肠细胞的线粒体和核膜来发挥其杀虫活性。此外，田间试验表明，化合物20g表现出与阳性对照毒死蜱和噻虫嗪对E. lanigerum的效果相似，在200 μg/mL剂量下21天后达到89.5%的控制率。我们还通过测定三种杀虫剂解毒酶的活性研究了E. lanigerum 中目标化合物的水解和代谢。复合物20g50 μg/mL 对羧酸酯酶的抑制作用类似于已知的抑制剂磷酸三苯酯。上述结果证明了

  DOI：

  10.1021/acs.jafc.1c00088
• 作为产物：
  描述：

  3,5-双(三氟甲基)碘苯 、 甲酸乙酯 在 正丁基锂 、 乙醇 、 碘 、 potassium carbonate 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 19.5h， 以55%的产率得到3,5-BIS(三氟甲基)苯甲酸乙酯
  参考文献：
  名称：

  从芳族溴化物与甲酸乙酯或DMF以及芳基锂通过分子碘轻松制备芳族酯

  摘要：

  各种芳族溴化物先用n- BuLi处理，然后再用甲酸乙酯处理，然后在K 2 CO 3存在下与乙醇和分子碘反应，以高收率提供相应的芳族乙基酯。此外，通过用n- BuLi和随后用DMF处理，然后与甲醇，分子碘和K 2 CO 3反应，可以将芳族溴化物以良好的产率转化成相应的芳族甲基酯。通过用n处理，一些芳族化合物也可以高收率转化为相应的芳族酯。-BuLi，然后与甲酸乙酯或DMF进行反应，然后与分子碘和K 2 CO 3反应。本反应为无过渡金属，无一氧化碳的因此为芳族溴化物和芳族化合物到芳族酯的环境友好的一锅转化提供了新颖的途径。

  DOI：

  10.1016/j.tet.2012.04.016

文献信息

• Reductive carboxylation of aromatic esters by electron transfer from magnesium metal
  作者：Hirofumi Maekawa、Hikaru Okawara、Taro Murakami

  DOI：10.1016/j.tetlet.2016.12.001

  日期：2017.1

  Magnesium-promoted reductive carboxylation of ethyl benzoate in the presence of chlorotrimethylsilane in N,N-dimethylformamide brought about a new carbon-carbon bond formation between the carbonyl carbon atom and carbon dioxide to give the corresponding benzoylformic acid in good yield. It is noteworthy that only ethyl benzoates with substituents at the meta-position were converted into benzoylformic

  在N，N-二甲基甲酰胺中，在氯三甲基硅烷的存在下，镁促进的苯甲酸乙酯的还原羧化反应在羰基碳原子和二氧化碳之间形成了新的碳-碳键形成，从而以高收率得到了相应的苯甲酰基甲酸。值得注意的是，只有在间位具有取代基的苯甲酸乙酯被转化为苯甲酰基甲酸衍生物。此外，即使在还原条件下也未检测到扁桃酸。该结果表明，在羧化的中间体水解后获得苯甲酰基甲酸，该中间体在反应介质中作为稳定的结构而活着。
• HETEROCYCLIC PYRAZOLE COMPOUNDS, METHOD FOR PREPARING THE SAME AND USE THEREOF
  申请人：LIAO Chu-Bin

  公开号：US20130274255A1

  公开（公告）日：2013-10-17

  The present invention relates to a compound of formula (I): or hydrates, solvates, prodrugs, or pharmaceutically acceptable salts thereof, wherein R 1 , R 2 , X, Y, ring A, R 3 and R 4 are as defined in the detailed description and claims. The compound of formula (I) are receptor tyrosine kinase (RTK) inhibitors and have efficacy for the treatment, prevention, or amelioration of RTK-related diseases.

  本发明涉及一种具有如下式（I）的化合物：或其水合物、溶剂合物、前药或药用盐，其中R1、R2、X、Y、环A、R3和R4如详细说明和索赔中所定义。式（I）的化合物是受体酪氨酸激酶（RTK）抑制剂，对于治疗、预防或改善与RTK相关的疾病具有疗效。
• Design, synthesis and biological studies of a library of NK1-Receptor Ligands Based on a 5-arylthiosubstituted 2-amino-4,6-diaryl-3-cyano-4 H -pyran core: Switch from antagonist to agonist effect by chemical modification
  作者：Rocío Recio、Empar Vengut-Climent、Bernard Mouillac、Hélène Orcel、Miguel López-Lázaro、José Manuel Calderón-Montaño、Eleuterio Álvarez、Noureddine Khiar、Inmaculada Fernández

  DOI：10.1016/j.ejmech.2017.06.056

  日期：2017.9

  library of 5-arylthiosubstituted 2-amino-4,6-diaryl-3-cyano-4H-pyrans has been synthesized as a new family of non-peptide NK1 receptor ligands by a one-pot cascade process. Their biological effects via interaction with the NK1 receptor were experimentally determined as percentage of inhibition (for antagonists) and percentage of activation (for agonists), compared to the substance P (SP) effect, in IPone

  通过一锅级联方法，合成了5-芳硫基取代的2-氨基-4,6-二芳基-3-氰基-4 H-吡喃的文库，作为新的非肽NK1受体配体家族。在IPone分析中，通过与NK1受体相互作用的生物学作用被确定为与P物质（SP）作用相比的抑制百分比（对于拮抗剂）和活化百分比（对于激动剂）。已发现一组这些氨基化合物可抑制SP的作用，因此可被视为SP拮抗剂的新家族。有趣的是，2-氨基位置的酰化导致从拮抗剂活性转变为激动剂活性。5-苯基磺酰基-2-氨基衍生物17显示出最高的拮抗剂活性，而5- p-甲苯基亚磺酰基-2-三氟乙酰胺衍生物20 R表现出最高的激动剂作用。如预期的那样，在5-亚磺酰基衍生物的情况下，存在有利于两种对映体之一的对映体区别，特别是具有（S S，R C）构型的对映体。通过使用人A-549肺癌细胞和MRC-5非恶性肺成纤维细胞评估的抗癌活性研究显示，这些2-氨基-4 H-吡喃衍生物中的某些对肺癌细胞
• 赤外吸収化合物、樹脂組成物、光学フィルム、赤外カットフィルター、イメージセンサ
  申请人：コニカミノルタ株式会社

  公开号：JP2018154784A

  公开（公告）日：2018-10-04

  【課題】吸収波長が８００ｎｍ以上の長波域であり、かつ、耐熱性に優れた赤外吸収化合物を提供する。【解決手段】下記一般式１で表される化合物を構成する。但し、一般式１において、ＸはＯ、Ｓ及びＮから選ばれる１種類以上を表し、ＹはＣ＝Ｏ又は（Ｃ＝Ｏ）２を表し、Ｒ１〜Ｒ８は水素、フッ化アルキル基、アルキル基、アリール基、フッ化アリール基、フッ化アルキル基置換アリール、又は、ヘテロアリール基を表し、且つ、Ｒ１〜Ｒ８の少なくとも１つは、フッ化アルキル基、フッ素基、フッ化アリール、又は、フッ化アルキル基置換アリールを含むことを特徴とする。 【選択図】なし

  提供吸收波长为800纳米以上的长波区域且具有优良耐热性的红外吸收化合物。构成如下所示的化合物的一般式1。其中，在一般式1中，X代表O、S和N中的至少一种，Y代表C=O或（C=O）2，R1〜R8代表氢、氟化烷基、烷基、芳基、氟化芳基、氟化烷基取代的芳基或杂环芳基，并且R1〜R8中至少一个包含氟化烷基、氟基、氟化芳基或氟化烷基取代的芳基。
• Activation of molecular oxygen and its use in stereoselective tetrahydrofuran-syntheses from δ,ε-unsaturated alcohols
  作者：Bárbara Menéndez Pérez、Dominik Schuch、Jens Hartung

  DOI：10.1039/b804588g

  日期：——

  2-propanol at 60 degrees C. Ring closures occurred diastereoselectively and afforded 2,3-trans- (96% de), 2,4-cis- (approximately 60% de), and 2,5-trans-substituted (>99% de) (phenyl)tetrahydrofur-2-ylmethanols as major components. Formation of bicyclic compounds and a 2,3,4,5-substituted oxolane was feasible as exemplified by syntheses of oxabicyclo[4.3.0]nonylmethanols and a derivative of natural product

  如果用O（2）和bis 2,2,2-三氟甲基-1-[（1R，4S）-1,7,7处理-三甲基-2-（氧代-κ）双环[2.2.1]庚-3-基]乙醇基-}钴（ii）在2-丙醇溶液中在60摄氏度下发生。非对映选择性发生闭环反应，得到2,3 -反-（96％de），2,4-顺-（约60％de）和2,5-反-取代（> 99％de）（苯基）四氢呋喃-2-基甲醇为主要成分。双环化合物和2,3,4,5-取代的环氧丙烷的形成是可行的，例如在61-72％（de-90-99％）中合成了oxabicyclo [4.3.0]壬基甲醇和天然产物厚朴素的衍生物。四氢呋喃合成的有效性主要取决于（i）溶剂，（ii）反应温度，（iii）初始钴浓度，（iv）羟基和乙烯基之间的链长，和（v）在反应实体上的取代。提出了用于合理化观察到的选择性的序列。