[(benzenesulfonyl)methyl]benzene

• ChemBase编号: 108516
• 分子式: C13H12O2S
• 平均质量: 232.29818
• 单一同位素质量: 232.05580062
• SMILES: O=S(=O)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(benzenesulfonyl)methyl]benzene; phenylmethanesulfonylbenzene
• IUPAC传统名: benzyl phenyl sulfone; phenylmethanesulfonylbenzene
• 别名: 苄基苯基砜; BENZYL PHENYL SULFONE; Benzyl phenyl sulfone; (Benzylsulfonyl)benzene

登记号

• CAS号: 3112-88-7
• EC号: 221-477-3
• MDL号: MFCD00025040
• Beilstein号: 2049938
• PubChem SID: 162106164
• PubChem CID: 76561

理论计算性质

• Acid pKa: 17.817692
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6902168
• LogD (pH = 7.4): 2.6902168
• Log P: 2.6902168
• 摩尔折射率: 64.5912 cm^3
• 极化性: 25.898087 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 147-150°C

安全信息

• RTECS编号: WR2700000
• TSCA收录: 否

产品相关信息

• 纯度: 95+%; 98+%

详细说明

MP Biomedicals - 05207669

MP Biomedicals Rare Chemical collection

参考文献

• Active methylene compound: the lithio-derivative reacts with carbonyl compounds to give vinyl sulfones which can be reductively cleaved, e.g. with Al amalgam, to alkenes, in a reaction analogous to the Julia olefination (see Ethyl phenyl sulfone, A10710): J. Chem. Soc., Chem. Commun., 351 (1973). Reaction with an aldehyde in the presence of n-BuLi, followed by LiHMDS, provides a one-pot double elimination route to acetylenes: Chem. Eur. J., 5, 1355 (1999). For use in a cyclopropane synthesis, see Ethyl 4-bromocrotonate, A10371.