5-甲基-2-(三氟甲基)-3-呋喃甲酸 | 17515-74-1

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 中文名称: 5-甲基-2-(三氟甲基)-3-呋喃甲酸
• 中文别名: 2-氟甲基-5-甲基-3-糠酸；5-甲基-2-三氟甲基-联糠醛；5-甲基-2-(三氟甲基)-3-糠酸
• 英文名称: 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid
• 英文别名: 2-trifluoromethyl-5-methyl-3-furancarboxylic acid；5-methyl-2-(trifluoromethyl)-3-furancarboxylic acid
• CAS: 17515-74-1
• 化学式: C₇H₅F₃O₃
• mdl: MFCD00275563
• 分子量: 194.11
• InChiKey: NURNFMNHTHXTDS-UHFFFAOYSA-N

物化性质

• 熔点：
  124 °C
• 沸点：
  241.2±40.0 °C(Predicted)
• 密度：
  1.442±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  50.4
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932190090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P301+P330+P331,P305+P351+P338,P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314

SDS

Name:	5-Methyl-2-(trifluoromethyl)-3-furoic acid 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	17515-74-1

Section 1 - Chemical Product MSDS Name:5-Methyl-2-(trifluoromethyl)-3-furoic acid 97% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17515-74-1	5-Methyl-2-(trifluoromethyl)-3-furoic	97%	unlisted

Hazard Symbols: C
Risk Phrases: 20/22 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Harmful if inhaled. Causes chemical burns to the respiratory tract.
The toxicological properties of this substance have not been fully investigated.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Keep container tightly closed. Do not ingest or inhale. Discard contaminated shoes. Use only with adequate ventilation.
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# 17515-74-1: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 120 - 122 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: C7H5F3O3
Molecular Weight: 194

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Bases, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17515-74-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-2-(trifluoromethyl)-3-furoic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 20/22 Harmful by inhalation and if swallowed.
R 34 Causes burns.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17515-74-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17515-74-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17515-74-1 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：

  5-甲基-2-(三氟甲基)-3-呋喃甲酸 在 Copper(I) sulfate 氮气 作用下， 以 喹啉 为溶剂， 以to give 2-methyl-5-(trifluoromethyl)furan (8.34 g, 54%)的产率得到5-甲基-2-三氟甲基呋喃
  参考文献：
  名称：

  Aminoethanol derivatives

  摘要：

  本发明提供了一种具有胆固醇酯转移蛋白抑制作用的药物剂，可用作降低血脂等方面的药物。本发明涉及一种由式1表示的化合物，其中Ar1是一个带有取代基的芳香环基团，Ar2是一个带有取代基的芳香环基团，OR″是一个可选保护的羟基，R是一个酰基，R′是一个氢原子或一个可选带有取代基的碳氢基团，或其盐，以及含有式(I)的化合物或其盐或前药的药物组合物。

  公开号：

  US20040127574A1
• 作为产物：
  描述：

  Methyl 5-methyl-2-(trifluoromethyl)furan-3-carboxylate 在 水 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以72%的产率得到5-甲基-2-(三氟甲基)-3-呋喃甲酸
  参考文献：
  名称：

  A Powerful Cascade Approach for Expeditious Synthesis of Trifluoromethylated Furans

  摘要：

  A powerful approach to synthesize trifluoromethylated furans has been developed. The method is operationally simple, broad in substrate scope, and amenable to scale-up using trifluoroacetic anhydride. Meanwhile, the strategy not only provided a versatile approach to synthesize trifluoromethylated furans but also provides a new method for exploring the new reactivity of trifluoroacetic anhydride.

  DOI：

  10.1021/ol2022092

文献信息

• FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF
  申请人：Sakai Nozomu

  公开号：US20090137595A1

  公开（公告）日：2009-05-28

  The present invention provides a fused heterocyclic derivative having a potent kinase inhibitory activity and use thereof. A compound represented by the formula (I): wherein each symbol is as defined in the specification, except a particular compound, or a salt thereof, and a pharmaceutical agent containing the compound or a prodrug thereof, which is a kinase (VEGFR, VEGFR2, PDGFR, Raf) inhibitor, an angiogenesis inhibitor, an agent for the prophylaxis or treatment of cancer, a cancer growth inhibitor or a cancer metastasis suppressor.

  本发明提供了一种具有强大激酶抑制活性的融合杂环衍生物及其用途。 一种由以下式（I）表示的化合物： 其中除了特定化合物或其盐外，每个符号如规范中定义，以及含有该化合物或其前药的药用剂，该化合物是激酶（VEGFR、VEGFR2、PDGFR、Raf）抑制剂，血管生成抑制剂，用于癌症的预防或治疗的药剂，癌症生长抑制剂或癌症转移抑制剂。
• [EN] 1- (2H-PYRAZOL -3-YL) -3YL) {4-`1- (BENZOYL) -PIPERIDIN-4-YLMETHYL!-PHENYL}-UREA DERIVATIVES AND RELATED COMPOUNDS AS INHBITORS OF P38 KINASE AND/OR TNF INHIBITORS FOR THE TREATMENT OF IMFLAMMATIONS<br/>[FR] DERIVES DE 1-(2H-PYRAZOL-3-YL)-3-{4-`1-(BENZOYL)-PIPERIDIN-4-YLMETHYL!-PHENYL}-UREE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA KINASE P38 ET/OU COMME INHIBITEURS DU FACTEUR DE NECROSE TUMORALE (TNF) DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：AVENTIS PHARMA INC

  公开号：WO2004100946A1

  公开（公告）日：2004-11-25

  The present invention provides compounds of Formula (I) Wherein ( ) is an optional ethylene bridge; R1 is alkyl, cycloalkyl, aryl or aryl substituted with one or more substituents selected from alkyl, alkoxy and amino, or R1 is pyridyl or pyridyl substituted with one or more substituents selected from alkyl, alkoxy and amino; R2 is optionally substituted alkyl, alkoxyalkyl, optionally substituted cycloalkylalkyl, arylalkyl, or R2 is arylalkyl substituted with one or more substituents selected from alkyl, alkoxy; X is -C(O)-, -C(O)-CH2-, -S(O)2-, or NH-C(O)- ; and A is optionally substituted alkyl or other substituents as defined in claim 1. Pharmaceutical compositions comprising such compounds, their preparation, and their pharmaceutical use in the treatment of disease states capable of being modulated by the inhibition of p38 kinase and/or tumor necrosis factor (TNF), such as asthma or joint inflammation.

  本发明提供了Formula (I)的化合物，其中( )是可选的乙烯桥；R1是烷基、环烷基、芳基或芳基，其上取代基可为烷基、烷氧基和氨基中的一种或多种，或者R1是吡啶基或吡啶基，其上取代基可为烷基、烷氧基和氨基中的一种或多种；R2是可选取代的烷基、烷氧基烷基、可选取代的环烷基烷基、芳基烷基，或者R2是芳基烷基，其上取代基可为烷基、烷氧基中的一种或多种；X是-C(O)-、-C(O)-CH2-、-S(O)2-或NH-C(O)-；A是可选取代的烷基或其他在权利要求1中定义的取代基。包括这些化合物的药物组合物、其制备以及在治疗能够通过抑制p38激酶和/或肿瘤坏死因子(TNF)调节的疾病状态中的药用，如哮喘或关节炎。
• Triazolinone Biphenylsulfonamide Derivatives as Orally Active Angiotensin II Antagonists with Potent AT1 Receptor Affinity and Enhanced AT2 Affinity
  作者：Wallace T. Ashton、Linda L. Chang、Kelly L. Flanagan、Steven M. Hutchins、Elizabeth M. Naylor、Prasun K. Chakravarty、Arthur A. Patchett、William J. Greenlee、Tsing-Bau Chen

  DOI：10.1021/jm00043a020

  日期：1994.8

  cycloalkylcarbonyl derivatives. Certain other acidic sulfonamides, such as sulfonylcarbamates and disulfimides also displayed high affinity for the AT1 receptor. In addition, AT2 binding for some of these compounds was increased by as much as 1000-fold over the corresponding tetrazole (e.g., AT2 IC50 17 nM for the tert-butyl sulfonylcarbamate 92). When evaluated for inhibition of the AII pressor response, the benchmark

  几个系列的2,4-二氢-2,4,5-三取代的3H-1,2,4-三唑-3-酮在联苯-4-基甲基的2'-位上被四唑的酸性磺酰胺取代制备N4链并作为血管紧张素II（AII）拮抗剂进行测试。三唑啉酮环上的优选取代基是在C5处的正丁基和在N2处的2-（三氟甲基）苯基。对于多种酰基磺酰胺，包括芳酰基，杂芳酰基和环烷基羰基衍生物，观察到AT1受体亚型的亚纳摩尔IC50值。某些其他酸性磺酰胺，如磺酰氨基甲酸酯和二硫化亚胺也对AT1受体表现出高亲和力。另外，这些化合物中某些化合物的AT2结合量比相应的四唑增加了1000倍（例如，叔丁基磺酰基氨基甲酸酯92的AT2 IC50 17 nM）。当评估抑制AII升压反应时，基准苯甲酰磺酰胺9（L-159,913）在几种物种中均有效，在有意识的恒河猴中优于氯沙坦（1a）。随后的几种类似物，包括2-氯苯甲酰基（18），（3-氯噻吩-2-基）羰基（51），（（S）-2,2
• A modular flow reactor for performing Curtius rearrangements as a continuous flow process
  作者：Marcus Baumann、Ian R. Baxendale、Steven V. Ley、Nikzad Nikbin、Christopher D. Smith、Jason P. Tierney

  DOI：10.1039/b801631n

  日期：——

  The use of a mesofluidic flow reactor is described for performing Curtius rearrangement reactions of carboxylic acids in the presence of diphenylphosphoryl azide and trapping of the intermediate isocyanates with various nucleophiles.

  描述了使用中流体流动反应器在二苯基磷酰基叠氮化物存在下进行羧酸的库尔修斯重排反应并用各种亲核试剂捕集中间异氰酸酯。
• PRESERVATIVE FOR PRESERVING WOOD AND METHOD FOR TREATING WOOD
  申请人：Tanaka Keijitsu

  公开号：US20130059014A1

  公开（公告）日：2013-03-07

  The present invention relates to a preservative for preserving wood comprising 5-methyl-2-trifluoromethylfuran-3-carboxylic acid anilide derivative represented by the following formula, wherein R represents an iropropyl group or an isopropoxy group as an active ingredient. The preservative for preserving wood has an excellent preservative effect on various wood-decay fungi at an extremely low dose, is economically efficient, and imposes a small burden on the environment. The present invention also relates to a method for treating wood using the preservative.

  本发明涉及一种用于保护木材的防腐剂，其包括以下式表示的5-甲基-2-三氟甲基呋喃-3-羧酸苯胺衍生物，其中R代表异丙基基团或异丙氧基基团作为活性成分。用于保护木材的防腐剂在极低剂量下对各种木腐真菌具有出色的防腐效果，经济高效，并对环境造成的负担较小。本发明还涉及一种使用该防腐剂处理木材的方法。