(1,2,3-13C3)benzene-1,3-diol

• ChemBase编号: 177405
• 分子式: C6H6O2
• 平均质量: 113.08860451
• 单一同位素质量: 113.04684395
• SMILES: c1[13c]([13cH][13c](cc1)O)O
• Canonical SMILES: O[13c]1ccc[13c]([13cH]1)O
• InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i4+1,5+1,6+1
• InChIKey: GHMLBKRAJCXXBS-VMGGCIAMSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3-^1^3C₃)benzene-1,3-diol
• IUPAC传统名: (1,2,3-^1^3C₃)benzene-1,3-diol
• 别名: 1,3-Benzenediol-13C3; 1,3-Dihydroxybenzene-13C3; 3-Hydroxyphenol-13C3; Fouramine RS-13C3; Fourrine 79-13C3; Rezorsine-13C3; Rodol RS-13C3; m-Phenylenediol-13C3; Resorcinol-1,2,3-13C3

登记号

• PubChem SID: 164233315
• PubChem CID: 45040352

理论计算性质

• Log P: 1.3661152
• 摩尔折射率: 30.0198 cm^3
• 极化性: 11.537926 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 9.264285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.366041
• LogD (pH = 7.4): 1.3602526

分子性质

理化性质

• 溶解度: Acetone; Ether; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - R144702

Labelled Resorcinol. A benzene derivative used as keratolytic and antiseborrheic. Also used in veterinary medicine as a topical antipruritic and antiseptic (has been used as intestinal antiseptic).