2-氯-6-(三氟甲基)苯甲醛 | 60611-22-5

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 2-氯-6-(三氟甲基)苯甲醛
• 英文名称: 2-chloro-6-(trifluoromethyl)benzaldehyde
• CAS: 60611-22-5
• 化学式: C₈H₄ClF₃O
• mdl: MFCD06660231
• 分子量: 208.567
• InChiKey: ISAHRYXMBYDJEV-UHFFFAOYSA-N

物化性质

• 沸点：
  213.3±40.0 °C(Predicted)
• 密度：
  1.423±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体环境中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Chloro-6-(trifluoromethyl)benzaldehyde
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloro-6-(trifluoromethyl)benzaldehyde
CAS number: 60611-22-5

---

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.

---

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.

---

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.

---

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.
Store in closed vessels, refrigerated.
Storage:

---

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.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H4ClF3O
Molecular weight: 208.6

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氯-6-(三氟甲基)苯甲醛 在 戴斯-马丁氧化剂 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 1-(2-chloro-6-(trifluoromethyl)phenyl)ethan-1-one
  参考文献：
  名称：

  [EN] 5-MEMBERED HETEROARYLAMINOSULFONAMIDES FOR TREATING CONDITIONS MEDIATED BY DEFICIENT CFTR ACTIVITY
  [FR] HÉTÉROARYLAMINOSULFONAMIDES À 5 CHAÎNONS POUR LE TRAITEMENT D'ÉTATS À MÉDIATION PAR UNE ACTIVITÉ CFTR DÉFICIENTE

  摘要：

  这项发明涉及杂环芳基化合物，其药用盐以及药物制剂。本文还描述了这些化合物的组成以及在治疗由CFTR活性不足介导的疾病和病况的方法中的使用，特别是囊性纤维化。

  公开号：

  WO2021097057A1
• 作为产物：
  描述：

  methyl 2-chloro-6-(trifluoromethyl)benzoate 在 锂硼氢 、 戴斯-马丁氧化剂 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 2-氯-6-(三氟甲基)苯甲醛
  参考文献：
  名称：

  [EN] N-ALKYLATED INDOLE AND INDAZOLE COMPOUNDS AS RORGAMMAT INHIBITORS AND USES THEREOF
  [FR] COMPOSÉS D'INDAZOLE ET D'INDOLE N-ALKYLÉS EN TANT QU'INHIBITEURS DE RORGAMMAT ET LEURS UTILISATIONS

  摘要：

  本发明涉及公式I的化合物或其药学上可接受的盐或溶剂。这些化合物可以用于治疗RORgammaT介导的疾病或病状。

  公开号：

  WO2014026329A1

文献信息

• [EN] 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORGAMMAT INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS D'ACIDE BENZOÏQUE À SUBSTITUTION 4-HÉTÉROARYLE EN TANT QU'INHIBITEURS DE RORGAMMAT ET LEURS UTILISATIONS
  申请人：MERCK SHARP & DOHME

  公开号：WO2014026327A1

  公开（公告）日：2014-02-20

  Provided are compounds according to Formula I or a pharmaceutically acceptable salt or solvate thereof. Such compounds can be used in the treatment of RORgammaT-mediated diseases or conditions.

  根据公式I提供了化合物或其药用可接受的盐或溶剂。这些化合物可用于治疗RORgammaT介导的疾病或症状。
• [EN] BICYCLIC HETEROARYL INDOLE ANALOGUES USEFUL AS ROR GAMMA MODULATORS<br/>[FR] ANALOGUES DE L'INDOLE HÉTEROARYLE BICYCLIQUE UTILES EN TANT QUE MODULATEURS DE GAMMA ROR
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015087234A1

  公开（公告）日：2015-06-18

  The present disclosure is directed to compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein X, X1, M, R2, R3, R4, R5, m, 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, neurodegenerative diseases and cancer.

  本公开涉及式(I)的化合物及其药用盐，其中X、X1、M、R2、R3、R4、R5、m、n和p如本文所定义，这些化合物作为视黄醇相关孤儿受体γt（RORγt）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、综合症或病况中具有用处，例如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿关节炎、结肠炎、多发性硬化症、神经退行性疾病和癌症。
• [EN] SUBSTITUTED DIHYDRO-BENZIMIDAZOLE COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] UTILISATION DE COMPOSÉS SUBSTITUÉS DIHYDRO-BENZIMIDAZOLE COMME MODULATEURS DU ROR GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015052675A1

  公开（公告）日：2015-04-16

  The present disclosure is directed to compounds of formula (I), and pharmaceutically acceptable salts thereof, as modulator of retinoid-related orphan receptor gamma t (RORyt). These compounds prevent, inhibit, or suppress the action of RORγt and are therefore useful in the treatment of RORγt mediated disease, disorder, syndrome or condition such as pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, neurodegenerative diseases or cancer.

  本公开涉及式(I)的化合物及其药用盐，作为视黄醇相关孤儿受体γt（RORγt）的调节剂。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗由RORγt介导的疾病、紊乱、综合症或病况，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、神经退行性疾病或癌症方面具有用处。
• [EN] BICYCLIC HETEROCYCLIC COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] COMPOSÉS HÉTÉCYCLIQUES BICYCLIQUES UTILISÉS EN TANT QUE MODULATEURS DES ROR-GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015008234A1

  公开（公告）日：2015-01-22

  The present disclosure is directed to compounds of formula (I), and pharmaceutically acceptable salts thereof, as modulator 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 disease, disorder, syndrome or condition such as pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, neurodegenerative diseases or cancer.

  本公开涉及式(I)的化合物及其药用盐，作为视黄醇相关孤儿受体γt（RORγt）的调节剂。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗由RORγt介导的疾病、紊乱、综合症或状况，如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿关节炎、结肠炎、多发性硬化、神经退行性疾病或癌症方面具有用处。
• Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor γt (RORγt) Inverse Agonists
  作者：Femke A. Meijer、Richard G. Doveston、Rens M.J.M. de Vries、Gaël M. Vos、Alex A.A. Vos、Seppe Leysen、Marcel Scheepstra、Christian Ottmann、Lech-Gustav Milroy、Luc Brunsveld

  DOI：10.1021/acs.jmedchem.9b01372

  日期：2020.1.9

  Retinoic acid receptor-related orphan receptor γt (RORγt) is a nuclear receptor associated with the pathogenesis of autoimmune diseases. Allosteric inhibition of RORγt is conceptually new, unique for this specific nuclear receptor, and offers advantages over traditional orthosteric inhibition. Here, we report a highly efficient in silico-guided approach that led to the discovery of novel allosteric

  视黄酸受体相关的孤儿受体γt（RORγt）是与自身免疫性疾病发病机制相关的核受体。从理论上说，RORγt的变构抑制作用是新的，对于这种特定的核受体而言是独特的，并且比传统的正构抑制作用具有优势。在这里，我们报告了一种高效的计算机模拟方法，该方法导致发现了具有独特异恶唑化学型的新型变构RORγt反向激动剂。最有效的化合物25（FM26）在共激活剂募集试验中显示了亚微摩尔抑制作用，并有效降低了EL4细胞（RORγt活性的标志物）中IL-17a mRNA的产生。通过生化实验和与RORγt配体结合域的共结晶，证实了预计的25种变构作用模式。异恶唑化合物具有与其他变构配体相当的有希望的药代动力学性质，但具有更多样化的化学型。所采用的有效的基于配体的设计方法证明了其在产生化学多样性中用于RORγt的变构靶向的多功能性。