2-fluoro-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 97050
• 分子式: C13H14FNO3S
• 平均质量: 283.3185632
• 单一同位素质量: 283.06784253
• SMILES: [n+]1(c(cccc1)F)C.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Fc1cccc[n+]1C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
• InChIKey: HQWDKLAIDBOLFE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-fluoro-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2-fluoro-1-methylpyridin-1-ium tosylate
• 别名: 2-氟-1-甲基吡啶(盐) 对甲苯磺酸酯; 2-氟-1-甲基吡啶鎓对甲苯磺酸盐; 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate; Mukaiyama's reagent; 2-Fluoro-N-methylpyridinium toluene-4-sulphonate 95%; 2-FLUORO-1-METHYLPYRIDINIUM p-TOLUENESULFONATE; 2-Fluoro-1-methylpyridinium p-toluenesulfonate

登记号

• CAS号: 58086-67-2
• EC号: 261-108-3
• MDL号: MFCD00011983
• Beilstein号: 4345357
• PubChem SID: 24855003; 24870698; 162083677
• PubChem CID: 171631

理论计算性质

• Log P: 1.6675739
• 摩尔折射率: 40.6 cm^3
• 极化性: 16.615282 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: -2.1372879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248

分子性质

理化性质

• 熔点: 128-131°C; 130-134 °C(lit.); 132-134°C

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Irritant/Moisture Sensitive; Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥90%; ≥90% (F); 95+%; tech. 90%
• 级别: technical; technical grade
• 杂质: <5% 2-hydroxy-1-methylpyridinium p-toluenesulfonate
• 线性分子式: C6H7FN · C7H7O3S

详细说明

MP Biomedicals - 02158116

White to yellow powder

Apollo Scientific Ltd - PC3826

Peptide coupling agent. see: Chem.Lett.,547(1984)for synthesis of alpha-ribonucleotides

Sigma Aldrich - 249556

包装
5 g in glass bottle

Sigma Aldrich - 47110

Other Notes
高效的偶联剂。综述1；合成硫酯类化合物2；立体选择性合成 α-核糖核苷酸类化合物3

参考文献

• Peptide coupling reagent. For peptide reagents, see Appendix 6. Also used in the synthesis of ɑ -ribonucleotides: Chem. Lett., 547 (1984).
• Review of synthetic reactions of onium salts of aza-arenes: Angew. Chem. Int. Ed., 18, 707 (1979).