2,3,5-三氟苯酚 | 2268-15-7

• 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: 2,3,5-三氟苯酚
• 英文名称: 2,3,5-trifluorophenol
• CAS: 2268-15-7
• 化学式: C₆H₃F₃O
• 分子量: 148.084
• InChiKey: JNZQXSIWHRRMNO-UHFFFAOYSA-N

物化性质

• 熔点：
  29 °C(lit.)
• 沸点：
  57 °C29 mm Hg(lit.)
• 密度：
  1.457 g/mL at 25 °C(lit.)
• 闪点：
  130 °F
• 稳定性/保质期：
  避免让其与氧化物、强碱以及空气中的水分接触。

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
• 安全说明：
  S16,S26,S27,S28,S36,S36/37/39
• 危险类别码：
  R20/21/22,R10,R36/37/38
• WGK Germany：
  3
• 海关编码：
  29081000
• 危险品运输编号：
  UN 1325 4.1/PG 2
• 包装等级：
  III
• 危险类别：
  4.1
• 危险性防范说明：
  P210,P280,P301+P330+P331,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H225,H302,H315,H319,H335
• 储存条件：
  将容器密封后，放入一个紧密的储存器中，并将其存放在阴凉、干燥的地方。

SDS

Name:	2 3 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym:
CAS:	2268-15-7

Section 1 - Chemical Product MSDS Name:2 3 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2268-15-7	2,3,5-Trifluorophenol	98%	unlisted

Hazard Symbols: XN
Risk Phrases: 10 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes eye irritation. Contact may cause severe eye irritation and possible eye damage.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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. Will burn if involved in a fire. Flammable solid.
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. Remove all sources of ignition. Use a spark-proof tool.

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Section 7 - HANDLING and STORAGE
Handling:
Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep away from sources of ignition. 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# 2268-15-7: 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: Clear liquid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 57 deg C @ 29.00mm
Freezing/Melting Point: 29 deg C
Autoignition Temperature: Not available.
Flash Point: 54 deg C ( 129.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.4570g/cm3
Molecular Formula: F3C6H2OH
Molecular Weight: 148.09

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, ignition sources, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2268-15-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,5-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
Shipping Name: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 10 Flammable.
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
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.
WGK (Water Danger/Protection)
CAS# 2268-15-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2268-15-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2268-15-7 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：

  2,3,5-三氟苯酚 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)-4-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-carboxy-propionylamino]-3-carbamoyl-propionylamino}-4-[(S)-1-[(1S,2R)-1-((S)-1-carboxy-ethylcarbamoyl)-2-hydroxy-propylcarbamoyl]-2-(2,3,6-trifluoro-4-hydroxy-phenyl)-ethylcarbamoyl]-butyric 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：

  1,2,3,5-四氟苯 在 氢氧化钾 作用下， 以 二甲基亚砜 为溶剂， 反应 4.0h， 生成 2,3,5-三氟苯酚
  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

• Substituted N, N-disubstituted diamino compounds useful for inhibiting cholesteryl ester transfer protein activity
  申请人：——

  公开号：US20020120011A1

  公开（公告）日：2002-08-29

  The invention relates to substituted polycyclic aryl and heteroaryl tertiary-heteroalkylamine compounds useful as inhibitors of cholesteryl ester transfer protein (CETP; plasma lipid transfer protein-I) and compounds, compositions and methods for treating atherosclerosis and other coronary artery diseases. Preferred tertiary-heteroalkylamine compounds are substituted N,N-disubstituted diamines. A preferred specific N,N-disubstituted diamine is the compound: 1

  这项发明涉及替代多环芳基和杂环芳基的三级杂烷基胺化合物，可用作胆固醇酯转移蛋白（CETP；血浆脂质转移蛋白-I）的抑制剂，以及用于治疗动脉粥样硬化和其他冠状动脉疾病的化合物、组合物和方法。首选的三级杂烷基胺化合物是取代的N,N-二取代二胺。首选的具体N,N-二取代二胺化合物是：1
• 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] HETEROCYCLE SUBSTITUTED PYRIDINE DERIVATIVE ANTIFUNGAL AGENTS<br/>[FR] AGENTS ANTIFONGIQUES DÉRIVÉS DE PYRIDINE SUBSTITUÉS PAR UN HÉTÉROCYCLE
  申请人：AMPLYX PHARMACEUTICALS INC

  公开号：WO2019113542A1

  公开（公告）日：2019-06-13

  Described herein are heterocycle substituted pyridine derivative antifungal agents and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of fungal diseases and infections.

  本文描述了杂环取代吡啶衍生物抗真菌药剂和包含该化合物的药物组合物。这些化合物和组合物对于治疗真菌病和感染是有用的。
• [EN] KETONE INHIBITORS OF LYSINE GINGIPAIN<br/>[FR] INHIBITEURS CÉTONE DE LYSINE GINGIPAÏNE
  申请人：CORTEXYME INC

  公开号：WO2018053353A1

  公开（公告）日：2018-03-22

  The present invention provides compounds according to Formula (I) as described herein, and their use for inhibiting the lysine gingipain protease (Kgp) from the bacterium Porphyromonas gingivalis. Also described are gingipain activity probe compounds and methods for assaying gingipain activity are also described, as well as methods for the treatment of disorders associated with P. gingivalis infection, including brain disorders such as Alzheimer's disease.

  本发明提供了如下式（I）所述的化合物，以及它们用于抑制牙龈假单胞菌（Porphyromonas gingivalis）的赖氨酸基因底物蛋白酶（Kgp）的用途。还描述了牙龈蛋白酶活性探针化合物和测定牙龈蛋白酶活性的方法，以及用于治疗与牙龈假单胞菌感染相关的疾病的方法，包括阿尔茨海默病等脑部疾病。
• Certain aryl-aliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases
  申请人：Biovitrum AB

  公开号：US06465467B1

  公开（公告）日：2002-10-15

  Compounds of the general formula (I): wherein the variables are as defined in the specification are useful for the prophylaxis or treatment of serotonin-related, especially 5-HT2 receptor-related, diseases in human beings or animals, particularly diseases related to the 5-HT2c receptor, especially diseases such as eating disorders, memory disorders, schizophrenia, mood disorders, anxiety disorders, pain, sexual dysfunctionions, and urinary disorders.

  通式（I）的化合物： 其中变量如规范中定义的那样，对于预防或治疗人类或动物中与血清素相关，特别是5-HT2受体相关的疾病是有用的，特别是与5-HT2c受体相关的疾病，尤其是与进食障碍、记忆障碍、精神分裂症、情绪障碍、焦虑障碍、疼痛、性功能障碍和尿液障碍等疾病相关的疾病。