4-氯-2,6-二氟苯酚 | 164790-68-5

• 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: 4-氯-2,6-二氟苯酚
• 中文别名: 2,6-二氟-4-氯苯酚
• 英文名称: 4-chloro-2,6-difluorophenol
• CAS: 164790-68-5
• 化学式: C₆H₃ClF₂O
• 分子量: 164.539
• InChiKey: BVXYFECYLILSJV-UHFFFAOYSA-N

物化性质

• 沸点：
  158.9±35.0 °C(Predicted)
• 密度：
  1.520±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 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：
  3

安全信息

• 危险等级：
  8
• 海关编码：
  2908199090
• 包装等级：
  III
• 危险类别：
  8,6.1
• 危险性防范说明：
  P261,P280,P301+P310,P305+P351+P338,P310
• 危险品运输编号：
  2923
• 危险性描述：
  H301,H311,H314,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-2,6-difluorophenol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H311: Toxic in contact with skin
H314: Causes severe skin burns and eye damage
H318: Causes serious eye damage
H411: Toxic to aquatic life with long lasting effects
H401: Toxic to aquatic life
P260: Do not breathe dust/fume/gas/mist/vapours/spray
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P361: Remove/Take off immediately all contaminated clothing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Chloro-2,6-difluorophenol
CAS number: 164790-68-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H3ClF2O
Molecular weight: 164.5

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
UN Number: UN3261 Class: 8 Packing group: III
Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (4-Chloro-2,6-difluorophenol)

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-2,6-二氟苯酚 在 三乙胺 、 三氟乙酸酐 作用下， 以 乙腈 为溶剂， 反应 1.25h， 生成 4-chloro-2-fluoro-6-[(methylsulfanyl)methyl]-3-(p-tolylsulfanyl)phenol
  参考文献：
  名称：

  Sigmatropic脱芳香化作用引发的2,6-二氟苯酚的区域选择性双官能化。

  摘要：

  2，6-二氟苯酚与芳基亚砜和亲核试剂的区域选择性双官能化已经完成。该反应由（1）基于Pummerer的[3,3]σ脱芳香化作用以生成2,4-环己二酮，（2）亲核试剂的迈克尔加成和（3）释放HF进行重新芳构化而组成。除了[3,3]重排之外，烷基亚砜生成的叶立德的[2,3]σ重排还促进了脱芳香化作用，导致α-硫烷基烷基的安装。

  DOI：

  10.1021/acs.orglett.0c01904
• 作为产物：
  描述：

  对氯苯酚 在 甲酸 、 fluorine 作用下， 反应 1.75h， 生成 4-氯-2-氟苯酚 、 4-氯-2,6-二氟苯酚
  参考文献：
  名称：

  元素氟第12部分。1,4-二取代芳族化合物的氟化

  摘要：

  在酸性反应介质中，在方便的温度下，将一系列的1,4-二取代的苯衍生物进行直接氟化，在许多情况下，会以制备上有用的转化率和收率选择性地氟化芳族产物。

  DOI：

  10.1016/s0022-1139(99)00238-9

文献信息

• [EN] ARYL AND HETEROARYL ETHER COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] COMPOSÉS ÉTHER D'ARYLE ET ÉTHER D'HÉTÉROARYLE EN TANT QUE MODULATEURS DE ROR GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015159233A1

  公开（公告）日：2015-10-22

  The present disclosure is directed to compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein Ring A, Ring B, R, R2, R3, n, and p are as defined herein, which are active as modulators of retinoid-related orphan receptor gamma t (RORγt). These compounds prevent, inhibit, or suppress the action of RORγt and are therefore useful in the treatment of RORγt mediated diseases, disorders, syndromes or conditions such as, e.g., pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, psoriasis, neurodegenerative diseases and cancer.

  本公开涉及式(I)的化合物及其药用盐，其中环A、环B、R、R2、R3、n和p如本文所定义，这些化合物作为视黄酸相关孤儿受体γt（RORγt）的调节剂具有活性。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗RORγt介导的疾病、疾病、综合症或症状方面具有用处，例如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿性关节炎、结肠炎、多发性硬化、牛皮癣、神经退行性疾病和癌症。
• [EN] PYRIMIDINONE COMPOUNDS FOR USE IN THE TREATMENT OF DISEASES OR CONDITIONS MEDIATED BY LP - PLA2<br/>[FR] COMPOSÉS DE PYRIMIDINONE UTILES DANS LE TRAITEMENT DE MALADIES OU D'ÉTATS PATHOLOGIQUES INDUITS PAR LA LP-PLA2
  申请人：GLAXO GROUP LTD

  公开号：WO2012076435A1

  公开（公告）日：2012-06-14

  The present invention relates to novel compounds that inhibit Lp-PLA2 activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases associated with the activity of Lp-PLA2, for example atherosclerosis, Alzheimer's disease, and/or diabetic macular edema (I).

  本发明涉及抑制Lp-PLA2活性的新化合物，其制备方法，含有这些化合物的组合物以及它们在治疗与Lp-PLA2活性相关的疾病中的应用，例如动脉粥样硬化、阿尔茨海默病和/或糖尿病黄斑水肿。
• THERAPEUTIC COMPOUNDS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20130324576A1

  公开（公告）日：2013-12-05

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof in which m, n, W, X, Y, Z, R, R 1 , R 2 , R 3 and R 4 are as defined in the specification, for use in therapy.

  本发明提供了式(I)的化合物及其药学上可接受的盐，其中m、n、W、X、Y、Z、R、R1、R2、R3和R4如规范中定义，用于治疗。
• [EN] SULFONYL PIPERIDINE DERIVATIVES AND THEIR USE FOR TREATING PROKINETICIN MEDIATED DISEASES<br/>[FR] DÉRIVÉS DE SULFONYLPIPÉRIDINE ET LEUR UTILISATION POUR LE TRAITEMENT DE MALADIES MÉDIÉES PAR UNE PROKINÉTICINE
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2013179024A1

  公开（公告）日：2013-12-05

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof : (I) in which m, n, W, X, Y, Z, R1, R2, R3 and R4 are as defined in the specification, for use in the treatment or prevention of a diseases o conition mediated by a prokineticin, such as psychiatric and neurological conitions.

  本发明提供了以下式（I）的化合物及其药学上可接受的盐：（I）其中m、n、W、X、Y、Z、R1、R2、R3和R4如规范中定义，用于治疗或预防由前动力素介导的疾病或状况，如精神疾病和神经病状。
• C−F Arylation of Polyfluorophenols by Means of Sigmatropic Dearomatization/Defluorination Sequence
  作者：Koichi Okamoto、Keisuke Nogi、Jun Shimokawa、Hideki Yorimitsu

  DOI：10.1002/chem.202001158

  日期：2020.5.4

  Selective C-F arylation of polyfluorophenols with aryl sulfoxides has been accomplished by means of a sigmatropic dearomatization/defluorination sequence. This sequence consists of three processes: 1) interrupted Pummerer reaction to form S-O-tethered sulfonium salt; 2) C-C-forming [3,3] sigmatropic rearrangement with dearomatization; and 3) Zn-mediated defluorinative rearomatization. The present biaryl

  多氟苯酚与芳基亚砜的选择性CF芳基化已通过σ脱芳香化/脱氟序列完成。该序列包括三个过程：1）中断Pummerer反应以形成SO系ed盐。2）CC形成[3,3]σ重排并脱芳香化；3）锌介导的脱氟重金属化。本发明的联芳基结构提供了容易通过其他方法合成的多氟化联芳基的途径。钾通道调节剂Maxipost的氟化类似物的合成清楚地证明了该策略的合成效用。