1-氯-2-硝基-4-三氟甲烷磺酰基苯 | 1550-27-2

• 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: 1-氯-2-硝基-4-三氟甲烷磺酰基苯
• 英文名称: 1-chloro-2-nitro-4-[(trifluoromethyl)sulfonyl]benzene
• 英文别名: 1-chloro-2-nitro-4-((trifluoromethyl)sulfonyl)benzene；3-Nitro-4-chlorophenyl trifluoromethyl sulphone；2-nitro-4-trifloromethylsulfonylchlorobenzene；(4-chloro-3-nitro-phenyl)-trifluoromethyl sulfone；(4-Chlor-3-nitro-phenyl)-trifluormethyl-sulfon；2-nitro-4-(trifluoromethylsulfonyl)chlorobenzene；1-chloro-2-nitro-4-(trifluoromethylsulfonyl)benzene
• CAS: 1550-27-2
• 化学式: C₇H₃ClF₃NO₄S
• mdl: MFCD00435125
• 分子量: 289.619
• InChiKey: BDIMBZRJVHLTPD-UHFFFAOYSA-N

物化性质

• 熔点：
  55-56°C
• 沸点：
  354.3±42.0 °C(Predicted)
• 密度：
  1.689±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 安全说明：
  S23,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2904909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Nitro-4-(trifluoromethylsulfonyl)chlorobenzene
Synonyms:

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

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Nitro-4-(trifluoromethylsulfonyl)chlorobenzene
CAS number: 1550-27-2

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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.
Store in closed vessels.
Storage:

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H3ClF3NO4S
Molecular weight: 289.6

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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, nitrogen oxides, hydrogen chloride, hydrogen fluoride, sulfur
oxides.

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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
Non-harzardous for air and ground transportation.

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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：

  1-氯-2-硝基-4-三氟甲烷磺酰基苯 在 /BRN= 3592982/ 作用下， 以 甲醇 为溶剂， 生成 2-nitro-4-((trifluoromethyl)sulfonyl)anisole
  参考文献：
  名称：

  Schein,S.M. et al., Journal of general chemistry of the USSR, 1967, vol. 37, p. 101 - 104

  摘要：

  DOI：
• 作为产物：
  描述：

  4-氯茴香硫醚 在 chromium(VI) oxide 、 硫酸 、 三氟化锑 、 氯 、 potassium nitrate 作用下， 以 氯仿 、 溶剂黄146 为溶剂， 反应 7.0h， 生成 1-氯-2-硝基-4-三氟甲烷磺酰基苯
  参考文献：
  名称：

  Stereoelectronic and conformational effects in Meisenheimer complexes. Intrinsic reactivities of spiro vs. 1,1-dimethoxy and 1-methoxy-1-phenoxy complexes

  摘要：

  DOI：

  10.1021/ja00389a057

文献信息

• [EN] COMPOUNDS WHICH HAVE ACTIVITY AT M1 RECEPTOR AND THEIR USES IN MEDICINE<br/>[FR] COMPOSÉS PRÉSENTANT UNE ACTIVITÉ AU NIVEAU DU RÉCEPTEUR M1 ET LEURS UTILISATIONS EN MÉDECINE
  申请人：GLAXO GROUP LTD

  公开号：WO2009037294A1

  公开（公告）日：2009-03-26

  Compounds of formula (I) or a salt thereof are provided: wherein R4, R5, R6, Q, A, Y and R are as defined in the description. Uses of the compounds as medicaments and in the manufacture of medicaments for treating psychotic disorders, cognitive impairments and Alzheimer's Disease are disclosed. The invention further discloses pharmaceutical compositions comprising the compounds.

  提供具有公式(I)或其盐的化合物：其中R4、R5、R6、Q、A、Y和R按描述定义。披露了这些化合物作为药物的使用和在制造用于治疗精神病性障碍、认知障碍和阿尔茨海默病药物中的应用。本发明还公开了包含这些化合物的药物组合物。
• [EN] PHENOXY ACETIC ACID DERIVATIVES<br/>[FR] DÉRIVÉS D'ACIDE PHÉNOXYACÉTIQUE
  申请人：MERCK SERONO SA

  公开号：WO2010092043A1

  公开（公告）日：2010-08-19

  The present invention provides phenoxyacetic acid derivatives of Formula (I) for the treatment of CRTH2 related disorders and disease selected from asthma, atopic dermatitis and inflammatory dermatoses.

  本发明提供了用于治疗与CRTH2相关的疾病和疾病（包括哮喘、特应性皮炎和炎症性皮肤病）的Formula（I）的苯氧乙酸衍生物。
• Design and Activity of Specific Hypoxia-Inducible Factor-2α (HIF-2α) Inhibitors for the Treatment of Clear Cell Renal Cell Carcinoma: Discovery of Clinical Candidate (<i>S</i>)-3-((2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1<i>H</i>-inden-4-yl)oxy)-5-fluorobenzonitrile (PT2385)
  作者：Paul M. Wehn、James P. Rizzi、Darryl D. Dixon、Jonas A. Grina、Stephen T. Schlachter、Bin Wang、Rui Xu、Hanbiao Yang、Xinlin Du、Guangzhou Han、Keshi Wang、Zhaodan Cao、Tzuling Cheng、Robert M. Czerwinski、Barry S. Goggin、Heli Huang、Megan M. Halfmann、Melissa A. Maddie、Emily L. Morton、Sarah R. Olive、Huiling Tan、Shanhai Xie、Tai Wong、John A. Josey、Eli M. Wallace

  DOI：10.1021/acs.jmedchem.8b01196

  日期：2018.11.8

  Highlights include the use of a putative n → π*Ar interaction to guide early analog design, the conformational restriction of an essential hydroxyl moiety, and the remarkable impact of fluorination near the hydroxyl group. Evaluation of select compounds from two structural classes in a sequence of PK/PD, efficacy, PK, and metabolite profiling identified 10i (PT2385, luciferase EC50 = 27 nM) as the clinical

  HIF-2α是HIF转录因子家族的成员，是透明细胞肾细胞癌（ccRCC）等癌症的关键致癌驱动因素。这些癌症的标志性特征是HIF-2α蛋白的过度积累，通常是由于E3连接酶VHL（von Hippel–Lindau）失活所致。本文中，我们公开了基于结构的药物设计（SBDD）方法，最终确定了PT2385，这是第一个进入临床试验的HIF-2α拮抗剂。亮点包括使用假定的n→π* Ar相互作用来指导早期类似物设计，基本羟基部分的构象限制以及靠近羟基的氟化作用所产生的显着影响。评估从PK / PD，功效，PK和代谢物谱分析的序列中两个结构类别中选择的化合物10i（PT2385，荧光素酶EC 50 = 27 nM）作为临床候选药物。最后，回顾性晶体学分析描述了有效拮抗所必需的结构扰动。
• Suzuki–Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis
  作者：Paul Chatelain、Abhijit Sau、Christopher N. Rowley、Joseph Moran

  DOI：10.1002/anie.201908336

  日期：2019.10.14

  additional manipulations. Here we introduce (hetero)aryl sulfones as electrophilic coupling partners for the SMC reaction, which display an intermediate reactivity between those of typical aryl (pseudo)halides and nitroarenes. The new complementary reactivity allows for rapid sequential cross-coupling of arenes bearing chloride, sulfone and nitro leaving groups, affording non-symmetric ter- and quateraryls

  理想的有机合成方法涉及CC键的快速构建，同时尽量少使用官能团相互转化。Suzuki-Miyaura交叉偶联（SMC）是形成联芳基键合的有效方法，但是亲电子分子的相对相似的反应性使得涉及两个以上连续偶合事件的迭代合成很难在没有其他操作的情况下实现。在这里，我们介绍了（杂）芳基砜作为SMC反应的亲电偶联伙伴，它显示了典型的芳基（假）卤化物和硝基芳烃之间的中间反应性。新的互补反应性使得带有氯，砜和硝基离去基团的芳烃能够快速顺序交叉偶联，从而仅在2步或3步中即可分别获得不对称的叔和季四芳基。（杂）芳基砜的SMC反应性在30多个实例中得到了证明。机理实验和DFT计算与作为限制周转步骤的砜CS键的氧化加成相一致。具有互补反应性的亲电交叉偶联伙伴的进一步发展，可能会为从少量多官能团芳烃开始发散的迭代合成开辟新的可能性。
• [EN] HETEROARYL COMPOUNDS USEFUL AS RAF KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROARYLES UTILES EN TANT QU'INHIBITEURS DE KINASE RAF
  申请人：BIOGEN IDEC INC

  公开号：WO2010078408A1

  公开（公告）日：2010-07-08

  The present invention provides compounds of formula (I) useful as inhibitors of Raf protein kinase. The present invention also provides compositions thereof, and methods of treating Raf -mediated diseases.

  本发明提供了一种化合物，其化学式为（I），可用作Raf蛋白激酶的抑制剂。本发明还提供了这些化合物的组合物，以及治疗Raf介导疾病的方法。