furan-3-yl(2H2)methanol

• ChemBase编号: 169507
• 分子式: C5H6O2
• 平均质量: 98.09994
• 单一同位素质量: 98.03677943
• SMILES: c1cc(co1)CO
• Canonical SMILES: OCc1cocc1
• InChI: InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
• InChIKey: STJIISDMSMJQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: furan-3-yl(^2H₂)methanol
• IUPAC传统名: furan-3-yl(^2H₂)methanol
• 别名: 3-(Hydroxymethyl-d2)furan; 3-Furancarbinol-d2; 3-Furfuryl Alcohol-d2; 3-Furylcarbinol-d2; 3-Furylmethanol-d2; 3-Furylmethyl Alcohol-d2; Furan-3-ylmethanol-d2; Furan-3-methanol-d2

登记号

• CAS号: 1216686-59-7
• PubChem SID: 162263639
• PubChem CID: 45039315

理论计算性质

• Acid pKa: 14.41085
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.34614158
• LogD (pH = 7.4): 0.34614152
• Log P: 0.34614158
• 摩尔折射率: 25.3873 cm^3
• 极化性: 9.674055 Å^3
• 极化表面积: 33.37 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

• 溶解度: Chloroform; Ether; Ethyl Acetate
• 沸点: 78-80°C at 17 mm

详细说明

Toronto Research Chemicals - F864002

Labelled Furan-3-methanol. Furan-3-methanol is used in the synthesis of potentially prebiotic RNA precursors: adenine and uracil derivatives.

参考文献

• Pavey, J.B.J., et al.: Tetrahedr. Lett., 36, 2657 (1995)