methanesulfonylbenzene

• ChemBase编号: 7918
• 分子式: C7H8O2S
• 平均质量: 156.20222
• 单一同位素质量: 156.0245005
• SMILES: CS(=O)(=O)c1ccccc1
• Canonical SMILES: CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: JCDWETOKTFWTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methanesulfonylbenzene
• IUPAC传统名: sulfone, phenyl, methyl-
• 别名: 甲基苯基砜; Methyl phenyl sulfone; Methyl phenyl sulfone; (Methylsulphonyl)benzene; Methyl phenyl sulphone

登记号

• CAS号: 3112-85-4
• EC号: 221-476-8
• MDL号: MFCD00014741
• Beilstein号: 1906914
• PubChem SID: 160971225; 24885708
• PubChem CID: 18369

理论计算性质

• Acid pKa: 19.698997
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81355435
• LogD (pH = 7.4): 0.81355435
• Log P: 0.81355435
• 摩尔折射率: 40.0616 cm^3
• 极化性: 16.307894 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85-87 °C; 85-87°C; 85-88°C; 86-88°C

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: WR6800000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 22-24/25; 36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 98%; 98+%
• 线性分子式: CH3SO2C6H5

详细说明

Sigma Aldrich - 68742

Other Notes
构建各种官能团的多功能结构单元1,2,3,4
包装
10 g in glass bottle

参考文献

• Factors governing the selective alkylation have been studied. Lithium bases favor dialkylation. For monoalkylation, a potassium base, e.g. KH in THF, should be used: J. Org. Chem., 55, 2234 (1990).
• Adds to aldehydes and ketones in the presence of base, e.g. n-BuLi, to give ?-hydroxy sulfones. Conversion of the OH to, e.g. to mesylate, and elimination/desulfurative reduction with sodium amalgam provides a 1-substitued or 1,1-disubstituted alkene by the Julia olefination reaction: Tetrahedron Lett., 4833 (1973); J. Chem. Soc., Perkin 1, 829 (1978). For reaction scheme, see Ethyl phenyl sulfone, A10710. The adducts with aldehydes can also be rearranged to give the dimethyl acetals of the homologous aldehydes: J. Chem. Soc., Perkin 1, 1646 (1978). Reaction with acyl halides gives ?-keto sulfones: J. Org. Chem., 53, 906 (1988).