methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate

• ChemBase编号: 803456
• 分子式: C9H7FN2O2
• 平均质量: 194.1624832
• 单一同位素质量: 194.04915569
• SMILES: c12[nH]c(nc1cc(cc2)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C9H7FN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
• InChIKey: KRUUHHRJIZQRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate; methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate
• IUPAC传统名: methyl 5-fluoro-1H-1,3-benzodiazole-2-carboxylate; methyl 5-fluoro-3H-1,3-benzodiazole-2-carboxylate
• 别名: 5-FLUORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER; 6-FLUORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER

登记号

• CAS号: 885280-04-6

理论计算性质

• Acid pKa: 7.309919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5770919
• LogD (pH = 7.4): 1.2958119
• Log P: 1.5832278
• 摩尔折射率: 46.6874 cm^3
• 极化性: 18.774673 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%