1-(2-三氟甲基苯基)乙醇 | 79756-81-3

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醇
• 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: 1-(2-三氟甲基苯基)乙醇
• 中文别名: ALFA-甲基-2-三氟甲基苄醇；α-甲基-o-(三氟甲基)苯甲醇
• 英文名称: 1-(2-(trifluoromethyl)phenyl)ethan-1-ol
• 英文别名: 1-(2-trifluoromethylphenyl)ethanol；α-methyl-2-(trifluoromethyl)benzyl alcohol；1-[2-(Trifluoromethyl)phenyl]ethanol
• CAS: 79756-81-3
• 化学式: C₉H₉F₃O
• mdl: MFCD00004513
• 分子量: 190.165
• InChiKey: VGHBIJJTMFYTPY-UHFFFAOYSA-N

物化性质

• 熔点：
  40-42°C
• 沸点：
  114-115°C 2mm
• 密度：
  1,261 g/cm3
• 闪点：
  89°C
• 稳定性/保质期：
  远离氧化剂、光照、热源、明火、高温、火花以及静电电荷和其他点火源。

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  FLAMMABLE
• 危险品标志：
  F,Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  29062900
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在密封容器内，并置于阴凉、干燥处。请将其远离氧化剂，并在避光的室温环境中保存。

SDS

Name:	alpha-Methyl-2-(trifluoromethyl)benzyl alcohol 97% Material Safety Data Sheet
Synonym:
CAS:	79756-81-3

Section 1 - Chemical Product MSDS Name:alpha-Methyl-2-(trifluoromethyl)benzyl alcohol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
79756-81-3	alpha-Methyl-2-(trifluoromethyl)benzyl	97	279-252-0

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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Use extinguishing media most appropriate for the surrounding fire.

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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.
Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. 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# 79756-81-3: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 114 - 115 deg C @ 2.00mm Hg
Freezing/Melting Point: 38 - 40 deg C
Autoignition Temperature: Not available.
Flash Point: 89 deg C ( 192.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9F3O
Molecular Weight: 190.17

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acid anhydrides, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 79756-81-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
alpha-Methyl-2-(trifluoromethyl)benzyl alcohol - 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: 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# 79756-81-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79756-81-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79756-81-3 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：

  1-(2-三氟甲基苯基)乙醇 在 硫酸 、 硝酸 、 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 sodium hydroxide 作用下， 以 水 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethanone
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF 1-[4-NITRO-2-(TRIFLUOROMETHYL)PHENYL]-ALKANONES
  [FR] PROCÉDÉ DE PRÉPARATION DE 1-[4-NITRO-2-(TRIFLUOROMÉTHYL)PHÉNYL]-ALCANONES

  摘要：

  本发明涉及一种制备1-[4-硝基-2-(三氟甲基)苯基]-烷酮和取代苯氧基苯基酮的方法。

  公开号：

  WO2021160468A1
• 作为产物：
  描述：

  邻三氟甲基苯乙酮 在 C₁₀₇H₉₀Cl₂N₁₀P₄Ru₂⁽²⁺⁾*2Cl^(1-) 、 potassium isopropoxide 作用下， 以 异丙醇 为溶剂， 反应 2.17h， 以100%的产率得到1-(2-三氟甲基苯基)乙醇
  参考文献：
  名称：

  N–H和CH 2协同骨架对双金属Ru（II）–NNN配合物催化活性的影响：实验和理论研究

  摘要：

  合成了带有双（吡唑并咪唑并吡啶）配体的双金属钌（II）配合物，该配体由可旋转的单个CC键或亚甲基连接基桥接，并进行了结构表征，并对酮在回流的异丙醇中的转移加氢（TH）反应具有多种催化活性。 。未保护的NH官能团和桥连的亚甲基部分都显示出对此类TH反应的促进作用。NH和CH 2的组合Ru（II）-NNN双金属配合物的骨架功能显着增强了配合物催化剂的催化活性。密度泛函理论计算表明，这些Ru（II）–NNN配合物催化活性的差异归因于bis（NNN）配体中配位氮原子的固有亲核特性，并且金属与金属之间的相互作用是由这些氮原子上的净自然键轨道电荷的数量。

  DOI：

  10.1021/acs.organomet.7b00682

文献信息

• [EN] 2,4-DIAMINOQUINAZOLINES FOR SPINAL MUSCULAR ATROPHY<br/>[FR] 2,4-DIAMINOQUINAZOLINES UTILES POUR LE TRAITEMENT D'UNE ATROPHIE MUSCULAIRE SPINALE
  申请人：DECODE CHEMISTRY INC

  公开号：WO2005123724A1

  公开（公告）日：2005-12-29

  2,4-Diaminoquinazolines of formulae I-IV and VI (I, II, III, IV and VI) are useful for treating spinal muscular atrophy (SMA).

  2,4-二氨基喹唑啉的化学式I-IV和VI（I，II，III，IV和VI）可用于治疗脊髓性肌萎缩症（SMA）。
• Facile Protocol for Catalytic Frustrated Lewis Pair Hydrogenation and Reductive Deoxygenation of Ketones and Aldehydes
  作者：Tayseer Mahdi、Douglas W. Stephan

  DOI：10.1002/anie.201503087

  日期：2015.7.13

  A series of ketones and aldehydes are reduced in toluene under H2 in the presence of 5 mol % B(C6F5)3 and either cyclodextrin or molecular sieves affording a facile metal‐free protocol for reduction to alcohols. Similar treatment of aryl ketones resulted in metal‐free deoxygenation yielding aromatic hydrocarbons.

  在H 2下，在5 mol％B（C 6 F 5）3的存在下，一系列甲苯中的酮和醛被还原，环糊精或分子筛提供了一种简便的无金属还原醇的方案。芳基酮的类似处理导致无金属脱氧，生成芳烃。
• ANDROGEN MODULATORS
  申请人：Boys Mark Laurence

  公开号：US20090170886A1

  公开（公告）日：2009-07-02

  The present invention is directed to a new class of benzonitriles and to their use as androgen receptor modulators. Other aspects of the invention are directed to the use of these compounds to decrease excess sebum secretions and to stimulate hair growth.

  本发明涉及一种新型苯甲腈类化合物，以及它们作为雄激素受体调节剂的用途。该发明的其他方面涉及利用这些化合物来减少多余的皮脂分泌并刺激头发生长。
• Construction of pincer-type symmetrical ruthenium(<scp>ii</scp>) complexes bearing pyridyl-2,6-pyrazolyl arms: catalytic behavior in transfer hydrogenation of ketones
  作者：Zhu Zhu、Jie Zhang、Haiyan Fu、Maolin Yuan、Xueli Zheng、Hua Chen、Ruixiang Li

  DOI：10.1039/c4ra07524b

  日期：——

  Convenient synthesis of four new distorted octahedral ruthenium(II) complexes (1, 2, 3, 4) having general molecular formula [RuCl2LPAr3] (L = pyridine-based tridentate ligands not containing N–H bonds) is described. Their composition and structure were determined by elemental analysis and NMR spectra, and complexes 2 and 4 were also identified by X-ray single-crystal diffraction. All ruthenium(II)

  方便合成的四个新的扭曲的八面体的钌（II）配合物（1，2，3，4），其具有一般分子式将[RuCl 2大号PAR 3 ]（大号=不含有N-H键的基于吡啶的三齿配体）进行说明。通过元素分析和NMR谱确定了它们的组成和结构，还通过X射线单晶衍射鉴定了配合物2和4。所有钌（II）配合物在酮的转移加氢中均表现出良好的催化活性。其中，复杂4对于高底物与催化剂的摩尔比（2000：1），获得了最高的最终TOF值51 600 h -1。
• Hindered dialkyl ether synthesis with electrogenerated carbocations
  作者：Jinbao Xiang、Ming Shang、Yu Kawamata、Helena Lundberg、Solomon H. Reisberg、Miao Chen、Pavel Mykhailiuk、Gregory Beutner、Michael R. Collins、Alyn Davies、Matthew Del Bel、Gary M. Gallego、Jillian E. Spangler、Jeremy Starr、Shouliang Yang、Donna G. Blackmond、Phil S. Baran

  DOI：10.1038/s41586-019-1539-y

  日期：2019.9.19

  simple route towards the synthesis of hindered ethers, in which electrochemical oxidation is used to liberate high-energy carbocations from simple carboxylic acids. These reactive carbocation intermediates, which are generated with low electrochemical potentials, capture an alcohol donor under non-acidic conditions; this enables the formation of a range of ethers (more than 80 have been prepared here)

  受阻醚在各种应用中都具有很高的价值；然而，它们仍然是未充分探索的化学空间领域，因为它们难以通过常规反应合成 1,2。这种基序在药物化学中非常令人垂涎，因为对醚键的广泛取代可以防止可能导致体内快速降解的不需要的代谢过程。在这里，我们报告了合成受阻醚的简单途径，其中电化学氧化用于从简单的羧酸中释放高能碳正离子。这些反应性碳阳离子中间体以低电化学势生成，在非酸性条件下捕获醇供体；这使得能够形成一系列醚（这里已经制备了 80 多种），否则很难获得。碳正离子也可以被简单的亲核试剂拦截，导致受阻醇甚至烷基氟化物的形成。评估该方法能够规避制备 12 种化学支架时遇到的合成瓶颈，从而提高所需产品的产率，此外还显着减少了制备所需的步骤数量和劳动量。分子探针的使用和动力学研究的结果支持了所提出的机制和添加剂在所检查条件下的作用。我们在这里报告的反应流形证明了电化学在温和条件下获得高反应性中间体的能力，反过来，

表征谱图