6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

• ChemBase编号: 153496
• 分子式: C12H13FN2O9
• 平均质量: 348.2380232
• 单一同位素质量: 348.06050823
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC1C(C(C(C(O1)CO)O)O)F
• Canonical SMILES: OCC1OC(Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(C(C1O)O)F
• InChI: InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2
• InChIKey: UFSBFVZQJZMIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC传统名: 6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• 别名: 2,4-Dinitrophenyl 2-fluoro-2-deoxy-β-D-glucopyranoside

登记号

• CAS号: 111495-86-4
• MDL号: MFCD00132931
• PubChem SID: 162247635; 24278360
• PubChem CID: 4145310

理论计算性质

• Acid pKa: 12.526709
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.17267251
• LogD (pH = 7.4): 0.1726693
• Log P: 0.17267255
• 摩尔折射率: 73.1406 cm^3
• 极化性: 27.92873 Å^3
• 极化表面积: 170.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C12H13FN2O9