4-(苄基磺酰基)苯甲醛 | 78832-95-8

• 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: 4-(苄基磺酰基)苯甲醛
• 英文名称: 4-(benzylthio)benzaldehyde
• 英文别名: benzyl 4-formylphenyl sulfide；4-benzyl mercaptobenzaldehyde；4-(Benzylsulfanyl)benzaldehyde；4-benzylsulfanylbenzaldehyde
• CAS: 78832-95-8
• 化学式: C₁₄H₁₂OS
• mdl: MFCD18887727
• 分子量: 228.315
• InChiKey: NAEZWYYYMVTEIV-UHFFFAOYSA-N

物化性质

• 熔点：
  70 °C
• 沸点：
  180 °C(Press: 0.15 Torr)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Benzylsulfanyl)benzaldehyde
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-(Benzylsulfanyl)benzaldehyde
CAS number: 78832-95-8

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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: C14H12OS
Molecular weight: 228.3

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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, 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：

  4-(苄基磺酰基)苯甲醛 在 甲醇 、 sodium tetrahydroborate 、 盐酸 、 水 作用下， 以81%的产率得到(4-(benzylthio)phenyl)methanol
  参考文献：
  名称：

  [EN] NAPHTHYLACETIC ACIDS
  [FR] ACIDES NAPHTYLACÉTIQUES

  摘要：

  本发明涉及式(I)的化合物以及药用可接受的盐和酯，其中X、Q和R1-R6在详细描述和权利要求中定义。此外，本发明还涉及制造和使用式(I)化合物的方法，以及包含此类化合物的药物组合物。式(I)的化合物是CRTH2受体的拮抗剂或部分激动剂，可用于治疗与该受体相关的疾病和失调，如哮喘。

  公开号：

  WO2010055005A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium carbonate 、 乙二醇 作用下， 生成 4-(苄基磺酰基)苯甲醛
  参考文献：
  名称：

  292.氨基酸系列的抑菌作用。第二部分 丙氨酸衍生物的进一步研究

  摘要：

  DOI：

  10.1039/jr9490001374
• 作为试剂：
  描述：

  苄硫醇 、 potassium carbonate 、 对氟苯甲醛 在 水 、 乙酸乙酯 、 Brine 、 magnesium sulfate 、 4-(苄基磺酰基)苯甲醛 、 yellow solid 作用下， 以 二甲基亚砜 为溶剂， 反应 4.0h， 生成 4-(苄基磺酰基)苯甲醛
  参考文献：
  名称：

  Compounds Having CRTH2 Antagonist Activity

  摘要：

  通式（I）的化合物 其中W为氯或氟； Z为—SO2YR1基团，其中R1为C3-C8杂环基、芳基或杂芳基，其中任何一个可以选择性地被一个或多个取代基所取代，所述取代基选择自卤素、—CN、—C1-C6烷基、—SOR3、—SO2R3、—SO2N(R2)2、—N(R2)2、—NR2C(O)R3、—CO2R2、—CONR2R3、—NO2、—OR2、—SR2、—O(CH2)pOR2和—O(CH2)pO(CH2)qOR2，其中每个R2独立地为氢、—C1-C6烷基、—C3-C8环烷基、芳基或杂芳基；每个R3独立地为—C1-C6烷基、—C3-C8环烷基、芳基或杂芳基；p和q各自独立地为1到3的整数； Y为直链或支链C1-C4烷基链； 它们的药学上可接受的盐、水合物、溶剂化物、配合物或前药在口服制剂中用于治疗过敏性疾病，例如哮喘、过敏性鼻炎和特应性皮炎。

  公开号：

  US20100022613A1

文献信息

• 含有吡唑啉基团的硫鎓盐及其制备方法和应 用
  申请人：同济大学

  公开号：CN109776419B

  公开（公告）日：2021-06-08

  本发明提供了一种含有吡唑啉基团的硫鎓盐及其制备方法和应用，该硫鎓盐的通式为：R0和R1彼此独立的选自氢、卤素原子、R'、OH、OR'、CH2OH、CH2OR'、NR'R”、CH2NR'R”、CF3、NO2或CN；R2选自CH2R或R4、R5、R6、R7、R8取代的芳基；R3选自CH2R或R9、R10、R11、R12、R13取代的芳基；硫鎓盐为单取代在苯环上，取代位置选自吡唑啉基团的邻位、间位或者对位；X‑选自Cl‑、CF3SO3‑、CH3SO3‑、BF4‑、B(Ph)4‑、B(PhF5)4‑、PF6‑、SbF6‑、(CF3CF2)nPF6‑n‑或((CF3)3CO)4Al‑；本发明的含有吡唑啉基团的硫鎓盐可以用LED激发，且具有良好的光吸收和光生酸性质；另外，本发明的制备方法的工艺简单，成本低廉，污染少，产率高，从而可工业化生产。
• 一类以二苯乙烯为共轭体系的硫鎓盐衍生物的制备新方法
  申请人：同济大学

  公开号：CN107522643A

  公开（公告）日：2017-12-29

  本发明提供了一类以二苯乙烯为共轭体系的硫鎓盐衍生物的制备新方法，包括步骤，首先将不同基团取代的苄卤(Hal代表卤素原子)经与有机膦反应后，再与不同巯基取代的苯甲醛在碱性的条件下反应制备高产率的(I)‑a所示的取代二苯乙烯中间体，最后，将(I)‑a所示的中间体在银盐和卤代烷，或银盐和烷基酸酯的作用下，生成最终的硫鎓盐；当需要置换不同的阴离子时，采用盐交换方法实现。作为举例而非限定，本发明提供的方案，其有益效果在于：无需采用贵金属催化剂，原料易得，且成本不高；反应在室温下进行，操作简单，提纯方便；为工业化大规模生产以二苯乙烯为主体的硫鎓盐类衍生物提供了有利条件。
• Design, synthesis, and biological evaluation of pyrimidine analogs as SecA inhibitors
  作者：Fante Bamba、Jinshan Jin、Arpana S. Chaudhary、Phang C. Tai、Binghe Wang

  DOI：10.1007/s00044-021-02717-6

  日期：2021.7

  target for the development of new antimicrobial agents. We have previously reported pyrimidine analogs as SecA inhibitors. Herein, we report an extension of the earlier work in the synthesis and evaluation of a series of 15 5-cyanothiouracil derivatives as SecA inhibitors. All the compounds have been evaluated for their inhibition of SecA ATPase (EcSecAN68) and for their antimicrobial activity against

  SecA，细菌Sec依赖性分泌途径的关键组成部分，是开发新型抗菌剂的有吸引力的目标。我们之前已经报道了嘧啶类似物作为SecA抑制剂。在本文中，我们报告了早期合成合成和评估一系列15种5-氰基硫尿嘧啶衍生物作为SecA抑制剂的工作的扩展。已经评估了所有化合物对SecA ATPase（EcSecAN68）的抑制作用以及对大肠杆菌NR698（漏泄突变体）和炭疽芽孢杆菌斯特恩（Bacillus anthracis Sterne ）的抗菌活性。当对EcSecAN68进行测试时，十二种化合物的IC 50小于6.3μM。在针对大肠杆菌的抗菌研究中NR698中，有6种化合物的MIC小于12.5μM，其中3种小于6.3μM。对抗炭疽杆菌斯特恩，三种化合物的MIC均小于6.3μM。
• PYRIDINE DERIVATIVES SUBSTITUTED BY HETEROCYCLIC RING AND PHOSPHONOAMINO GROUP, AND ANTI-FUNGAL AGENT CONTAINING SAME
  申请人：Tanaka Keigo

  公开号：US20090082403A1

  公开（公告）日：2009-03-26

  Anti-fungal agent having excellent anti-fungal action physicochemical properties including safety and water solubility. Compound represented by formula (I), or salt thereof: wherein R 1 represents hydrogen, halogen, amino, R 11 —NH— wherein R 11 represents C 1-6 alkyl, hydroxy C 1-6 alkyl, C 1-6 alkoxy C 1-6 alkyl, or C 1-6 alkoxycarbonyl C 1-6 alkyl, R 12 —(CO)—NH— wherein R 12 represents C 1-6 alkyl group or C 1-6 alkoxy C 1-6 alkyl, C 1-6 alkyl, hydroxy C 1-6 alkyl, cyano C 1-6 alkyl, C 1-6 alkoxy, or C 1-6 alkoxy C 1-6 alkyl or a phosphonoamino group; R 2 represents hydrogen, C 1-6 alkyl, amino, or a di C 1-6 alkylamino group or a phosphonoamino group; one of X and Y is nitrogen while the other is nitrogen or oxygen; ring A represents a 5- or 6-member heteroaryl ring or a benzene ring which may have a halogen atom or 1 or 2 C 1-6 alkyl groups; Z represents a single bond, a methylene group, an ethylene group, oxygen, sulfur, —CH 2 O—, —OCH 2 —, —NH—, —CH 2 NH—, —NHCH 2 —, —CH 2 S—, or —SCH 2 —; R 3 represents hydrogen or halogen or C 1-6 alkyl, C 3-8 cycloalkyl, C 6-10 aryl, a 5- or 6-member heteroaryl group or a 5- or 6-member nonaromatic heterocyclic group which may have 1 or 2 substituents; and R 4 represents hydrogen or halogen; provided that either R 1 or R 2 represents a phosphonoamino group.

  抗真菌剂具有优异的抗真菌作用物理化学性质，包括安全性和水溶性。化合物由式（I）表示，或其盐： 其中R1代表氢，卤素，氨基，R11—NH—其中R11代表C1-6烷基，羟基C1-6烷基，C1-6烷氧基C1-6烷基，或C1-6烷氧羰基C1-6烷基，R12—（CO）—NH—其中R12代表C1-6烷基或C1-6烷氧基C1-6烷基，C1-6烷基，羟基C1-6烷基，氰基C1-6烷基，C1-6烷氧基，或C1-6烷氧基C1-6烷基或磷酰氨基团；R2代表氢，C1-6烷基，氨基，或二C1-6烷基氨基团或磷酰氨基团；X和Y中的一个是氮，另一个是氮或氧；环A代表5-或6-成员杂芳基环或可能具有卤素原子或1或2个C1-6烷基基团的苯环；Z代表单键，亚甲基基团，乙烯基团，氧，硫，—CH2O—，—OCH2—，—NH—，—CH2NH—，—NHCH2—，—CH2S—，或—SCH2—；R3代表氢或卤素或C1-6烷基，C3-8环烷基，C6-10芳基，5-或6-成员杂芳基团或可能具有1或2个取代基的5-或6-成员非芳香杂环基；和R4代表氢或卤素；前提是R1或R2中的一个代表磷酰氨基团。
• Heterocycles substituted pyridine derivatives and antifungal agent containing thereof
  申请人：Tanaka Keigo

  公开号：US20070105904A1

  公开（公告）日：2007-05-10

  An object of the present invention is to provide an antifungal agent which has excellent antifungal effects and is superior in terms of its physical properties, safety and metabolic stability. According to the present invention, there is disclosed a compound represented by the following formula (I), or a salt thereof: wherein R 1 represents a hydrogen atom, a halogen atom, an amino group, a C 1-6 alkyl group, a C 1-6 alkoxy group or a C 1-6 alkoxy C 1-6 alkyl group; R 2 represents a hydrogen atom, a C 1-6 alkyl group, an amino group or a di C 1-6 alkylamino group; one of X and Y is a nitrogen atom while the other is a nitrogen atom or an oxygen atom; ring A represents a 5- or 6-member heteroaryl ring or a benzene ring which may have a halogen atom, or 1 or 2 C 1-6 alkyl groups; Z represents a single bond, a methylene group, an ethylene group, an oxygen atom, a sulfur atom, —CH 2 O—, —OCH 2 —, —NH—, —CH 2 NH—, —NHCH 2 —, —CH 2 S—, or —SCH 2 —; R 3 represents a hydrogen atom, a halogen atom, a C 1-6 alkyl group, a C 3-8 cycloalkyl group, a C 6-10 aryl group, a 5- or 6-member heteroaryl group, or 5- or 6-member non-aromatic heterocyclic group which may have 1 or 2 substituents; and R 4 represents a hydrogen atom or a halogen atom.

  本发明的一个目的是提供一种具有优异的抗真菌效果并在其物理性质、安全性和代谢稳定性方面优越的抗真菌剂。根据本发明，公开了以下式(I)所代表的化合物或其盐： 其中R1代表氢原子、卤素原子、氨基、C1-6烷基、C1-6烷氧基或C1-6烷氧基C1-6烷基；R2代表氢原子、C1-6烷基、氨基或二C1-6烷基氨基中的一个；X和Y中的一个是氮原子，另一个是氮原子或氧原子；环A代表一个5-或6-成员杂芳基环或可能具有卤素原子、1个或2个C1-6烷基的苯环；Z代表一个单键、一个亚甲基基、一个乙烯基、一个氧原子、一个硫原子、-CH2O-、-OCH2-、-NH-、-CH2NH-、-NHCH2-、-CH2S-或-SCH2-；R3代表氢原子、卤素原子、C1-6烷基、C3-8环烷基、C6-10芳基、一个5-或6-成员杂芳基、或可能具有1个或2个取代基的5-或6-成员非芳香杂环基；R4代表氢原子或卤素原子。