3-硝基-4-羟基苯基甲基砜 | 97-10-9

• 物质功能分类: 化学试剂 - 有机试剂 - 砜、亚砜类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 3-硝基-4-羟基苯基甲基砜
• 中文别名: 4-(甲基磺酰基)-2-硝基苯酚
• 英文名称: 2-nitro-4-methylsulphonyl-phenol
• 英文别名: 4-(methylsulfonyl)-2-nitrophenol；4-methanesulfonyl-2-nitro-phenol；4-Methansulfonyl-2-nitro-phenol；2-nitro-4-methylsulfonylphenol；Methyl-<3-nitro-4-hydroxy-phenyl>-sulfon；4-Hydroxy-3-nitrophenylmethylsulfon；4-methylsulfonyl-2-nitrophenol
• CAS: 97-10-9
• 化学式: C₇H₇NO₅S
• 分子量: 217.202
• InChiKey: WPYHDEFQVGUCQZ-UHFFFAOYSA-N

物化性质

• 熔点：
  164 °C(Solv: water (7732-18-5); acetone (67-64-1))
• 沸点：
  405.2±45.0 °C(Predicted)
• 密度：
  1.535±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P301+P310,P305+P351+P338,P311
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H315,H319,H331,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Methylsulfonyl)-2-nitrophenol
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: 4-(Methylsulfonyl)-2-nitrophenol
CAS number: 97-10-9

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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: C7H7NO5S
Molecular weight: 217.2

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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, 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：

  3-硝基-4-羟基苯基甲基砜 以80的产率得到2-溴-4-(甲基磺酰基)-6-硝基苯酚
  参考文献：
  名称：

  1H-pyrrolo[2,3,c]pyridin-7(6H)-ones and pyrazolo[3,4-c]pyridin-7(6H)-ones as inhibitors of BET proteins

  摘要：

  本发明涉及取代的吡咯吡啶酮和取代的吡唑吡啶酮，它们是BET蛋白质（如BRD2、BRD3、BRD4和BRD-t）的抑制剂，并且在治疗癌症等疾病方面具有用途。

  公开号：

  US09957268B2
• 作为产物：
  描述：

  2-硝基-4-甲砜基氯苯 在 sodium hydroxide 、 尿素 作用下， 生成 3-硝基-4-羟基苯基甲基砜
  参考文献：
  名称：

  Lavrishchev,V.A. et al., Journal of general chemistry of the USSR, 1960, vol. 30, p. 3037 - 3044

  摘要：

  DOI：

文献信息

• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS POUR LA RESTAURATION DE LA FONCTION DU P53 MUTANT
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021061643A1

  公开（公告）日：2021-04-01

  Mutations in oncogenes and tumor suppressors contribute to the development and progression of cancer. The present disclosure describes compounds and methods to recover wild-type function to p53 mutants. The compounds of the present invention can bind to mutant p53 and restore the ability of the p53 mutant to bind DNA and activate downstream effectors involved in tumor suppression. The disclosed compounds can be used to reduce the progression of cancers that contain a p53 mutation.

  癌基因和肿瘤抑制基因的突变促成了癌症的发展和进展。本公开披露描述了一种恢复p53突变体野生型功能的化合物和方法。本发明的化合物可以结合突变型p53，并恢复p53突变体结合DNA并激活参与肿瘤抑制的下游效应子的能力。所披露的化合物可用于减少含有p53突变的癌症的进展。
• [EN] 1H-PYRROLO[2,3-c]PYRIDIN-7(6H)-ONES AND PYRAZOLO[3,4-c]PYRIDIN-7(6H)-ONES AS INHIBITORS OF BET PROTEINS<br/>[FR] 1H-PYRROLO [2,3-C] PYRIDINE -7(6H)-ONES ET PYRAZOLO[3,4-C]PYRIDINE-7(6H)-ONES EN TANT QU'INHIBITEURS DE PROTÉINES BET
  申请人：INCYTE CORP

  公开号：WO2015164480A1

  公开（公告）日：2015-10-29

  The present invention relates to substituted pyrrolopyridinones and substituted pyrazolopyridinones which are inhibitors of BET proteins such as BRD2, BRD3, BRD4, and BRD-t and are useful in the treatment of diseases such as cancer.

  本发明涉及取代吡咯吡啶酮和取代吡唑吡啶酮，它们是BET蛋白（如BRD2、BRD3、BRD4和BRD-t）的抑制剂，并且在治疗癌症等疾病中具有用途。
• New non-steroidal agents as 5-alpha reductase inhibitors
  申请人：MERCK & CO. INC.

  公开号：EP0526093A1

  公开（公告）日：1993-02-03

  Described are new non-steroidal drugs for treatment of benign prostatic hyperplasia and other disorders mediated by high 5-alpha reductase activity, high dihydrotestosterone levels, and other conditions of hyperandrogenic stimulation, of the formula: wherein A, D, E, X, R, R′, R˝, Ra, y and z are as defined in claim 1.

  描述了一种新的非甾体药物，用于治疗良性前列腺增生和其他由高5α-还原酶活性、高二氢睾酮水平和其他雄激素过度刺激症状介导的疾病，其化学结构如下：其中A、D、E、X、R、R'、R˝、Ra、y和z的定义如权利要求书中所述。
• METHOD FOR PRODUCING 4-(TRIFLUOROMETHYLSULFONYL)PHENOL COMPOUND
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20180186732A1

  公开（公告）日：2018-07-05

  A compound represented by formula (4): can be produced by adding a heterogeneous transition metal catalyst to a solution containing a compound represented by formula (3): obtained by performing a nitration reaction by adding a nitrating agent to a solution containing a compound represented by formula (2): obtained by oxidizing a compound represented by formula (1): with hydrogen peroxide in the presence of sodium tungstate and a saturated C8 carboxylic acid, then adding water to the resultant mixture, and separating the resultant solution.

  通过向含有式(3)的化合物的溶液中加入异质过渡金属催化剂可以制备由式(4)表示的化合物。式(3)的化合物是通过向含有式(2)的化合物的溶液中加入硝化试剂进行硝化反应得到的。式(2)的化合物是通过在存在钨酸钠和饱和的C8羧酸的情况下使用过氧化氢氧化式(1)的化合物，然后向反应混合物中加入水并分离所得溶液得到的。
• METHOD FOR PRODUCING PHENOLIC COMPOUND
  申请人：Sumitomo Chemical Company, Limited

  公开号：US20170137377A1

  公开（公告）日：2017-05-18

  Provided is a method for producing a compound represented by formula (2-b), which is useful as an intermediate for producing agricultural chemicals. The method includes a step for obtaining a compound represented by formula (2-a) by oxidizing the compound represented by formula (1) with hydrogen peroxide in the presence of sulfuric acid and/or a C 1-6 alkanesulfonic acid that may be halogen-substituted and in the presence of a C 2-12 aliphatic carboxylic acid and/or sulfolane. The method also includes a step for obtaining a compound represented by formula (2-b) by nitrating a compound represented by formula (2-a) in the presence of sulfuric acid and/or a C 1-6 alkanesulfonic acid that may be halogen-substituted.

  提供了一种生产化合物的方法，该化合物由公式（2-b）表示，可用作生产农业化学品的中间体。该方法包括以下步骤：在硫酸和/或C1-6烷基磺酸（可能被卤素取代）和C2-12脂肪族羧酸和/或磺酰乙烷的存在下，通过过氧化氢氧化公式（1）表示的化合物以获得公式（2-a）表示的化合物；并在硫酸和/或C1-6烷基磺酸（可能被卤素取代）的存在下通过硝化公式（2-a）表示的化合物以获得公式（2-b）表示的化合物。