pyridin-1-ium fluorochromiumoylolate

• ChemBase编号: 302576
• 分子式: C5H6CrFNO3
• 平均质量: 199.1005432
• 单一同位素质量: 198.97367878
• SMILES: c1cc[nH+]cc1.[O-][Cr](=O)(=O)F
• Canonical SMILES: c1ccc[nH+]c1.[O-][Cr](=O)(=O)F
• InChI: InChI=1S/C5H5N.Cr.FH.3O/c1-2-4-6-5-3-1;;;;;/h1-5H;;1H;;;/q;+1;;;;-1
• InChIKey: MADFLXPPFFRHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-1-ium fluorochromiumoylolate
• IUPAC传统名: pyridium fluorochromiumoylolate
• 别名: 氟铬酸吡啶酯; Pyridinium fluorochromate

登记号

• CAS号: 83042-08-4
• MDL号: MFCD00151617

理论计算性质

• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• 摩尔折射率: 25.1598 cm^3
• 极化性: 9.677758 Å^3
• 极化表面积: 14.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 165°C dec.

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 氧化性(Oxidising) (O); 有毒(Toxic) (T)
• 联合国危险货物编号: UN1479
• 联合国危险货物等级: 5.1
• 联合国危险货物包装类别(PG): II
• 危险公开号: 49-8-43-50/53
• 安全公开号: 53-17-45-60-61
• TSCA收录: 否
• GHS危险品标识: GHS03; GHS07; GHS08; GHS09
• GHS危险声明: H272-H350-H400-H410-H317
• GHS警示性声明: P221-P210-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%

参考文献

• Selective oxidant, less acidic than PCC (Pyridinium chlorochromate, A11752) for high-yield conversion of primary and secondary alcohols to carbonyl compounds: Synthesis, 588 (1982). Enables selective oxidation of a secondary alcohol in the presence of the TBDMS ether of a primary alcohol, where PCC causes cleavage: Bull. Chem. Soc. Jpn., 57, 2019 (1984).