{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

• ChemBase编号: 85701
• 分子式: C20H16OS
• 平均质量: 304.40544
• 单一同位素质量: 304.09218613
• SMILES: S(c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3
• InChIKey: DBHQYYNDKZDVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone
• IUPAC传统名: {4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone
• 别名: [4-[(4-Methylphenyl)thio]phenyl]phenylmethanone; 4-(4-Methylphenylthio)benzophenone; 4-(4-Tolylthio)benzophenone; 4-(p-Tolylthio)benzophenone; 4-Benzoyl-4'-methyldiphenyl Thioether; Kayacure BMS; Phenyl (p-Tolylthio)phenyl Ketone; Quantacure BMS; Speedcure BMS; 4-Benzoyl-4'-methyldiphenyl Sulfide; {4-[(4-methylphenyl)thio]phenyl}(phenyl)methanone

登记号

• CAS号: 83846-85-9
• MDL号: MFCD00055651
• PubChem SID: 162072817
• PubChem CID: 174341

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.13477
• LogD (pH = 7.4): 6.13477
• Log P: 6.13477
• 摩尔折射率: 94.3588 cm^3
• 极化性: 36.448757 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 84-86°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B208215

A reagent for high performance polymer research.

参考文献

• Fouassier, J., et al.: Polymer, 36, 5005 (1995)