3-溴-4-甲砜基苯甲醛 | 254878-96-1

• 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: 3-溴-4-甲砜基苯甲醛
• 中文别名: 3-溴-4-(甲基磺酰基)苯甲醛
• 英文名称: 3-bromo-4-methylsulfonylbenzaldehyde
• 英文别名: 3-Bromo-4-(methylsulfonyl)benzaldehyde
• CAS: 254878-96-1
• 化学式: C₈H₇BrO₃S
• 分子量: 263.112
• InChiKey: VQVXLUIYQIQWLH-UHFFFAOYSA-N

物化性质

• 沸点：
  426.6±45.0 °C(Predicted)
• 密度：
  1.654±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2913000090
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-Bromo-4-(methylsulfonyl)benzaldehyde
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-Bromo-4-(methylsulfonyl)benzaldehyde
CAS number: 254878-96-1

---

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.
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: C8H7BrO3S
Molecular weight: 263.1

---

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

---

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：

  3-溴-4-甲砜基苯甲醛 在 ammonium acetate 、 铁粉 、 溶剂黄146 作用下， 生成 1-(3-Bromo-4-methylsulfonylphenyl)propan-2-one
  参考文献：
  名称：

  Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

  摘要：

  Using a parallel synthesis approach to target a non-conserved region of the PI3K catalytic domain a pan-PI3K inhibitor 1 was elaborated to provide alpha, delta and gamma isoform selective Class I PI3K inhibitors 21, 24, 26 and 27. The compounds had good cellular activity and were selective against protein kinases and other members of the PI3K superfamily including mTOR and DNA-PK. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.042
• 作为产物：
  描述：

  sodium methansulfinate 、 3-溴-4-氟苯甲醛 以 二甲基亚砜 为溶剂， 反应 6.0h， 生成 3-溴-4-甲砜基苯甲醛
  参考文献：
  名称：

  SUBSTITUTED BETA-DIKETONES AND THEIR USE

  摘要：

  公开号：

  EP1091933B1

文献信息

• Substituted &bgr; diketones and their use
  申请人：Orion Corporation

  公开号：US06201027B1

  公开（公告）日：2001-03-13

  The invention relates to the compounds of formula I: wherein one of X1 and X2 is MeSO2 and the other one is hydrogen or halogen and X3 is hydrogen or halogen. These compounds have been found to be useful in the prevention and the treatment of respiratory diseases, especially asthma, ARDS (Acute Respiratory Distress Syndrome), COPD (chronic obstructive pulmonary diseases), allergic rhinitis and related inflammatory conditions. More specifically, the invention relates to the use of said compound in the prevention and the treatment of asthma in steroid-resistant patients. The invention also relates to pharmaceutical formulations used in the treatment of said diseases.

  该发明涉及式I的化合物：其中X1和X2中的一个是MeSO2，另一个是氢或卤素，X3是氢或卤素。已发现这些化合物在预防和治疗呼吸道疾病，特别是哮喘、ARDS（急性呼吸窘迫综合征）、COPD（慢性阻塞性肺疾病）、过敏性鼻炎和相关炎症症状方面具有用途。更具体地，该发明涉及在类固醇耐药患者中预防和治疗哮喘的所述化合物的使用。该发明还涉及用于治疗上述疾病的药物配方。
• SUBSTITUTED $g(b)-DIKETONES AND THEIR USE
  申请人：ORION CORPORATION

  公开号：EP1091933A1

  公开（公告）日：2001-04-18
• US6201027B1
  申请人：——

  公开号：US6201027B1

  公开（公告）日：2001-03-13
• [EN] SUBSTITUTED beta -DIKETONES AND THEIR USE<br/>[FR] beta -DICETONES SUBSTITUEES ET LEURS UTILISATIONS
  申请人：ORION CORP

  公开号：WO2000001667A1

  公开（公告）日：2000-01-13

  The invention relates to the compounds of formula (I) wherein one of X1 and X2 is MeSO2 and the other one is hydrogen or halogen and X3 is hydrogen or halogen. These compounds have been found to be useful in the prevention and the treatment of respiratory diseases, especially asthma, ARDS (Acute Respiratory Distress Syndrome), COPD (chronic obstructive pulmonary diseases), allergic rhinitis and related inflammatory conditions. More specifically, the invention relates to the use of said compound in the prevention and the treatment of asthma in steroid-resistant patients. The invention also relates to pharmaceutical formulations used in the treatment of said diseases.
• Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway
  作者：Ian Bruce、Mohammed Akhlaq、Graham C. Bloomfield、Emma Budd、Brian Cox、Bernard Cuenoud、Peter Finan、Peter Gedeck、Julia Hatto、Judy F. Hayler、Denise Head、Thomas Keller、Louise Kirman、Catherine Leblanc、Darren Le Grand、Clive McCarthy、Desmond O’Connor、Charles Owen、Mrinalini S. Oza、Gaynor Pilgrim、Nicola E. Press、Lilya Sviridenko、Lewis Whitehead

  DOI：10.1016/j.bmcl.2012.07.042

  日期：2012.9

  Using a parallel synthesis approach to target a non-conserved region of the PI3K catalytic domain a pan-PI3K inhibitor 1 was elaborated to provide alpha, delta and gamma isoform selective Class I PI3K inhibitors 21, 24, 26 and 27. The compounds had good cellular activity and were selective against protein kinases and other members of the PI3K superfamily including mTOR and DNA-PK. (C) 2012 Elsevier Ltd. All rights reserved.