2,4,5-三氟苯酚 | 2268-16-8

• 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: 2,4,5-三氟苯酚
• 中文别名: 2,4,5-三氟代苯酚
• 英文名称: 2,4,5-trifluorophenol
• CAS: 2268-16-8
• 化学式: C₆H₃F₃O
• mdl: MFCD00061215
• 分子量: 148.084
• InChiKey: ODGMYCITQAIRCI-UHFFFAOYSA-N

物化性质

• 熔点：
  37-42 °C
• 沸点：
  57 C
• 密度：
  1.4585 (estimate)
• 闪点：
  54 °C
• 稳定性/保质期：
  避免让氧化物接触。

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：
  F,Xi,C
• 安全说明：
  S16,S26,S36/37/39,S45
• 危险类别码：
  R20/21/22,R34,R36/37/38,R11
• 海关编码：
  29081000
• 危险品运输编号：
  1993
• 包装等级：
  III
• 危险类别：
  4.1
• 危险性防范说明：
  P264,P270,P271,P280,P304+P340,P305+P351+P338,P310,P330,P331,P363,P370+P378,P403,P501
• 危险性描述：
  H228,H302+H312+H332,H314
• 储存条件：
  将容器密封后，放入一个紧密封装的储存器中，并存放在阴凉、干燥的地方。

SDS

Name:	2 4 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	2268-16-8

Section 1 - Chemical Product MSDS Name:2 4 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2268-16-8	2,4,5-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. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts may cause CNS depression. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. Aspiration may lead to pulmonary edema. May be harmful if inhaled. Vapors may cause dizziness or suffocation. May cause burning sensation in the chest.
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:
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. Do NOT use mouth-to-mouth resuscitation.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.

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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. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.

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Section 7 - HANDLING and STORAGE
Handling:
Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. 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 sources of ignition. Store in a tightly closed container. Flammables-area. Store protected from moisture. Store in a cool, dry 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# 2268-16-8: 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: 39 - 42 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:
Molecular Formula: F3C6H2OH
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, ignition sources, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, 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# 2268-16-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4,5-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 9 Keep container in a well-ventilated place.
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 33 Take precautionary measures against static
discharges.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 2268-16-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2268-16-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2268-16-8 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：

  2,4,5-三氟苯酚 在 sodium hydroxide 、 四丁基硫酸氢铵 作用下， 以 乙二醇甲醚 为溶剂， 反应 46.0h， 生成 N-[3-(2,4,5-trifluorophenoxy)propoxy]acetamide
  参考文献：
  名称：

  Phenoxypropoxybiguanides, Prodrugs of DHFR−Inhibiting Diaminotriazine Antimalarials

  摘要：

  A total of 34 analogues of the biguanide PS-15 (5s), a prodrug of the diaminotriazine WR99210 (8s), have been prepared. Several of them, such as 5b (PS-33) and 5m. (PS-26), maintain or exceed the in vivo activity of PS-15 while not requiring the use of highly regulated starting materials. The putative diaminotriazine metabolites of these new analogues (compounds 8) have also been prepared and shown to maintain the activity against resistant P. falciparum strains. The structure-activity relationships of biguanides 5 and putative metabolites 8 are discussed.

  DOI：

  10.1021/jm010089z
• 作为产物：
  描述：

  1,2,4,5-四氟苯 在 氢氧化钾 作用下， 以 二甲基亚砜 为溶剂， 反应 4.0h， 生成 2,4,5-三氟苯酚
  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

• 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。
• Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
  作者：Thomas Nittoli、Kevin Curran、Shabana Insaf、Martin DiGrandi、Mark Orlowski、Rajiv Chopra、Atul Agarwal、Anita Y. M. Howe、Amar Prashad、M. Brawner Floyd、Bernard Johnson、Alan Sutherland、Karen Wheless、Boris Feld、John O'Connell、Tarek S. Mansour、Jonathan Bloom

  DOI：10.1021/jm061428x

  日期：2007.5.1

  A series of potent anthranilic acid-based inhibitors of the hepatitis C NS5B polymerase has been identified. The inhibitors bind to a site on NS5B between the thumb and palm regions adjacent to the active site as determined by X-ray crystallography of the enzyme-inhibitor complex. Guided by both molecular modeling and traditional SAR, the enzyme activity of the initial hit was improved by approximately

  已鉴定出一系列强效邻氨基苯甲酸丙型肝炎 NS5B 聚合酶抑制剂。通过酶抑制剂复合物的 X 射线晶体学测定，抑制剂与 NS5B 上拇指和手掌区域之间与活性位点相邻的位点结合。在分子建模和传统 SAR 的指导下，初始命中的酶活性提高了约 100 倍，产生了一系列有效且选择性的 NS5B 抑制剂，IC50 值低至 10 nM。这些化合物也是培养的 HUH7 细胞中 HCV 复制子的抑制剂。
• 一种多氟代二苯并对二噁英的制备方法
  申请人：信阳师范学院

  公开号：CN108358885A

  公开（公告）日：2018-08-03

  本发明公开一种多氟代二苯并对二噁英的制备方法，属于含氟化合物的合成技术领域，以邻位有氟原子取代的氟酚(FP)和叔丁醇钾(t‑BuOK)为反应原料，环丁砜(C4H8O2S)作溶剂，在惰性气体保护下，反应温度为180~220℃，反应24~32 h，分离提纯，得偶数个氟原子取代的多氟代二苯并对二噁英。本发明为一种合成具有偶数个氟原子的PFDDs的通用方法，且反应条件温和、操作方便、产率较高，获得的PFDDs纯度较高。
• [EN] NOVEL PIPERAZINYL-PYRAZINONE DERIVATIVES FOR THE TREATMENT OF 5-HT2A RECEPTOR-RELATED DISORDERS<br/>[FR] NOUVEAUX DERIVES DE PIPERAZINYL-PYRAZINONE POUR LE TRAITEMENT DES TROUBLES LIES AU RECEPTEUR 5-HT2A
  申请人：BIOVITRUM AB

  公开号：WO2004009586A1

  公开（公告）日：2004-01-29

  Compounds of the general formula (I): (I)wherein m, n, R1, R2, R3 and R4 are as described in the specification. Further included are pharmaceutical compositions comprising the compounds, processes for their preparation, as well as the use of the compounds for the preparation of a medicament for the treatment of 5-HT2A receptor-related disorders or medical conditions.

  通式（I）的化合物：（I）其中m、n、R1、R2、R3和R4如规范中所述。还包括包含这些化合物的药物组合物，它们的制备方法，以及利用这些化合物制备用于治疗5-HT2A受体相关疾病或医疗状况的药物的用途。
• GPR119 Receptor Agonists
  申请人：Erickson Shawn David

  公开号：US20090286812A1

  公开（公告）日：2009-11-19

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of metabolic diseases and disorders such as, for example, type II diabetes mellitus.

  提供以下公式(I)的化合物： 以及可药用的接受盐，其中取代基如说明书中所披露。这些化合物以及含有它们的药物组合物可用于治疗代谢性疾病和障碍，例如，2型糖尿病。

表征谱图