(E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine

• ChemBase编号: 258856
• 分子式: C12H10FNOS
• 平均质量: 235.2773032
• 单一同位素质量: 235.04671317
• SMILES: s1c(ccc1c1ccc(cc1)F)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc(s1)c1ccc(cc1)F)\C
• InChI: InChI=1S/C12H10FNOS/c1-8(14-15)11-6-7-12(16-11)9-2-4-10(13)5-3-9/h2-7,15H,1H3/b14-8+
• InChIKey: OOKUFFFZIMRMGB-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• 别名: (E)-N-{1-[5-(4-fluorophenyl)thiophen-2-yl]ethylidene}hydroxylamine

登记号

• MDL号: MFCD11857878
• PubChem SID: 164314766
• PubChem CID: 43810810

理论计算性质

• Acid pKa: 9.16981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2397797
• LogD (pH = 7.4): 3.2326007
• Log P: 3.239888
• 摩尔折射率: 62.3091 cm^3
• 极化性: 24.677818 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 4.223

产品相关信息

• 纯度: 95%