2,3,6-三氟苯酚 | 113798-74-6

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2,3,6-三氟苯酚
• 中文别名: 2,3,6-三氟苯酚, 98+%
• 英文名称: 2,3,6-trifluorophenol
• CAS: 113798-74-6
• 化学式: C₆H₃F₃O
• mdl: MFCD00061214
• 分子量: 148.084
• InChiKey: QSFGUSFDWCVXNR-UHFFFAOYSA-N

物化性质

• 熔点：
  33-37 °C (lit.)
• 沸点：
  137.0±35.0 °C(Predicted)
• 密度：
  1.456 g/cm
• 闪点：
  147 °F
• 稳定性/保质期：

  在常温常压下稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  4.1
• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2908199090
• 危险品运输编号：
  UN 1325 4.1/PG 2
• 包装等级：
  III
• 危险类别：
  4.1
• 危险标志：
  GHS02,GHS07
• 危险性描述：
  H228,H302,H312,H315,H319,H332,H335
• 危险性防范说明：
  P210,P261,P280,P305 + P351 + P338
• 储存条件：
  密封储存，存放在阴凉干燥的库房中，并远离氧化剂。

SDS

Name:	2 3 6-Trifluorophenol 98% Material Safety Data Sheet
Synonym:	None
CAS:	113798-74-6

Section 1 - Chemical Product MSDS Name:2 3 6-Trifluorophenol 98% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
113798-74-6	2,3,6-Trifluorophenol	98%	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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. May cause allergic respiratory reaction. May cause nausea, dizziness, and headache. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
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:
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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 113798-74-6: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 33 - 37 deg C
Autoignition Temperature: Not available.
Flash Point: 63 deg C ( 145.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H3F3O
Molecular Weight: 148.09

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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, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 113798-74-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,6-Trifluorophenol - 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# 113798-74-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113798-74-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113798-74-6 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

制备方法与用途

2,3,6-三氟苯酚是一种酚类有机物，可用作有机合成中间体。据文献报道，它还可用于制备一种新型的含磷阻燃剂，并可作为非水电解液二次电池电解液中的阻燃添加剂。

反应信息

• 作为反应物：
  描述：

  2,3,6-三氟苯酚 在 ammonium hydroxide 、 tyrosine phenollylase 、 磷酸吡哆醛 、 ammonium acetate 、 sodium carbonate 、 2-巯基乙醇 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 (S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(2,3,5-trifluoro-4-hydroxy-phenyl)-propionic acid
  参考文献：
  名称：

  蛋白质酪氨酸激酶反应过渡态的正向和反向动力学分析

  摘要：

  蛋白质酪氨酸激酶催化 γ-磷酰基从 ATP 转移到蛋白质中的酪氨酸残基，是细胞信号转导中的重要酶。我们通过分析一系列含氟酪氨酸的肽底物，研究了由 Csk 催化的蛋白质酪氨酸激酶反应的催化磷酰基转移过渡态。对于五种这样的含氟酪氨酸的肽底物已经确定，酪氨酸类似物苯酚 pKa 和负责 pH 速率曲线分析的基本分支的可电离基团之间存在良好的一致性。这表明底物酪氨酸苯酚必须是中性的才能具有酶活性。结合之前的数据表明一个小的 β 亲核系数（0-0.1），这些结果强烈支持磷酰基转移的解离过渡态。此外，β-离开基团系数是为反向蛋白酪氨酸激酶反应测量的，显示为-0.3。这个值很好...

  DOI：

  10.1021/ja9808393
• 作为产物：
  描述：

  四氟苯 在 氢氧化钾 作用下， 以 二甲基亚砜 为溶剂， 反应 4.0h， 生成 2,3,6-三氟苯酚
  参考文献：
  名称：

  Allen, Kim J.; Bolton, Roger; Williams, Gareth H., Journal of the Chemical Society. Perkin transactions II, 1983, p. 691 - 696

  摘要：

  DOI：

文献信息

• 一种电解液阻燃添加剂及其制备方法和应用
  申请人：恒大新能源科技集团有限公司

  公开号：CN110563764A

  公开（公告）日：2019-12-13

  本发明公开了一种电解液阻燃添加剂以及该阻燃添加剂的制备方法及其在电池电解液中的应用。本发明中制备出的电解液用阻燃剂是一种五元环状亚磷酸酯化合物，作为添加剂应用于二次电解液中可以改善电解液的热稳定性，而环状结构则可以在负极材料表面形成SEI膜，综合来讲该添加剂可以显著提升二次电池高低温、循环和存储等性能，使制备出的二次电池不仅安全性能够得到有效提升，而且综合性能也能得到提升。本发明中所提供的阻燃添加剂制备方法具有原料成本低、制备工艺步骤简单、操作安全、产物纯度高、环境污染小的优势。
• 可用作皮质儿茶酚胺能神经传递调节剂的新型氮杂环丁烷衍生物
  申请人：综合研究实验室瑞典股份公司

  公开号：CN109963834B

  公开（公告）日：2023-04-14

  本发明提供了一种药物组合物，其包含：治疗有效量的式(I)的化合物、或其同位素标记的类似物、或其药学上可接受的盐，其中：R1、R2、R3、R6和R7各自表示H或F，R4表示H或CH3，R5表示H或C1‑C4烷基，其中R1、R2、R3、R6和R7中的至少两个表示F；以及至少一种药学上可接受的载体、赋形剂和/或稀释剂。
• [EN] DIAZABICYCLONONENE AND TETRAHYDROPYRIDINE DERIVATIVES AS RENIN INHIBITORS<br/>[FR] DERIVES DE DIAZABICYCLONONENE ET DE TETRAHYDROPYRIDINE UTILISES COMME INHIBITEURS DE LA RENINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2004096804A1

  公开（公告）日：2004-11-11

  The invention relates to novel 3,9-diazabicyclo[3.3.1]nonene derivatives, tetrahydropyridine derivatives, and related compounds and their use as active ingredients in the preparation of pharmaceutical compositions. The invention also concerns related aspects including processes for the preparation of the compounds, pharmaceutical compositions containing one or more of those compounds and especially their use as inhibitors of renin.

  本发明涉及新型的3,9-二氮杂双环[3.3.1]壬烯衍生物、四氢吡啶衍生物及其相关化合物，以及它们作为活性成分用于制备药物组合物的用途。本发明还涉及相关方面，包括制备这些化合物的方法、含有一种或多种这些化合物的药物组合物，尤其是它们作为肾素抑制剂的用途。
• Novel Piperidine Carboxylic Acid Amide Derivatives
  申请人：Bezencon Olivier

  公开号：US20080214598A1

  公开（公告）日：2008-09-04

  The invention relates to novel piperidine carboxylic acid amide derivatives and their use as active ingredients in the preparation of pharmaceutical compositions. The invention also concerns related aspects including processes for the preparation of these novel compounds, pharmaceutical compositions comprising such compounds and especially the use of such compounds as inhibitors of renin.

  本发明涉及新型的哌啶羧酸酰胺衍生物及其作为活性成分用于制备药物组合物。本发明还涉及相关方面，包括这些新型化合物的制备方法、包含此类化合物的药物组合物，尤其是此类化合物作为肾素抑制剂的应用。
• Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
  作者：Olivier Bezençon、Daniel Bur、Thomas Weller、Sylvia Richard-Bildstein、Luboš Remeň、Thierry Sifferlen、Olivier Corminboeuf、Corinna Grisostomi、Christoph Boss、Lars Prade、Stéphane Delahaye、Alexander Treiber、Panja Strickner、Christoph Binkert、Patrick Hess、Beat Steiner、Walter Fischli

  DOI：10.1021/jm900022f

  日期：2009.6.25

  Starting from known piperidine renin inhibitors, a new series of 3,9-diazabicyclo[3.3.1]nonene derivatives was rationally designed and prepared. Optimization of the positions 3, 6, and 7 of the diazabicyclonene template led to potent renin inhibitors. The substituents attached at the positions 6 and 7 were essential for the binding affinity of these compounds for renin. The introduction of a substituent

  从已知的哌啶肾素抑制剂开始，合理设计和制备了一系列新的3,9-二氮杂双环[3.3.1]壬烯衍生物。优化二氮杂双环烯模板的位置3、6和7导致有效的肾素抑制剂。在6和7位上连接的取代基对于这些化合物对肾素的结合亲和力是必不可少的。引入在3位上连接的取代基不会改变结合亲和力，但可以调节ADME性质。我们的努力导致发现抑制肾素的化合物（+）- 26g，在缓冲液中的IC 50为0.20 nM，在血浆中的IC 50为19 nM。讨论了该化合物和其他类似化合物的药代动力学特性。化合物（+）- 26克 在大鼠中被很好地吸收，在体内10 mg / kg时有效。

表征谱图