4-methylbenzenesulfonyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 70090
• 分子式: C14H14O5S2
• 平均质量: 326.38796
• 单一同位素质量: 326.02826555
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: PDVFSPNIEOYOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylbenzenesulfonyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 4-methylbenzenesulfonyl 4-methylbenzenesulfonate
• 别名: 对甲苯磺酸酐; p-Toluenesulfonic anhydride; p-Toluenesulfonic anhydride; p-Toluenesulphonic anhydride; 4-Toluenesulphonic anhydride; 4-Methylbenzenesulfonic anhydride; Tosic anhydride

登记号

• CAS号: 4124-41-8
• EC号: 223-926-9
• MDL号: MFCD00008548
• Beilstein号: 2223702
• PubChem SID: 24889270; 24855433; 162035815
• PubChem CID: 77773

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.933453
• LogD (pH = 7.4): 3.933453
• Log P: 3.933453
• 摩尔折射率: 79.6644 cm^3
• 极化性: 32.450256 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121-127 °C(lit.); 121-130°C; 122-132 °C; 125-130°C

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2585; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (NT); 95+%; 97%
• 级别: purum
• 线性分子式: (CH3C6H4SO2)2O

详细说明

Sigma Aldrich - 259764

包装
5, 25 g in glass bottle

参考文献

• More powerful sulfonylating reagent than the sulfonyl chloride, also avoiding possible displacement of sulfonate by halide. This is particularly useful in the sulfonylation of hindered alcohols and sugars: J. Chem. Soc., 1225 (1953).
• Anions of ?-ketoesters react with p-toluenesulfonic anhydride to give enol tosylates in good yield; tosyl chloride gives poor results (ca 20%): Synth. Commun., 20, 881 (1990).
• Has been used in combination with Paraformaldehyde, A11313 in the generation of monomeric formaldehyde: Synlett, 704 (1990).