(E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine

• ChemBase编号: 258857
• 分子式: C12H10BrNOS
• 平均质量: 296.1829
• 单一同位素质量: 294.96664695
• SMILES: s1c(ccc1c1cc(Br)ccc1)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc(s1)c1cccc(c1)Br)\C
• InChI: InChI=1S/C12H10BrNOS/c1-8(14-15)11-5-6-12(16-11)9-3-2-4-10(13)7-9/h2-7,15H,1H3/b14-8+
• InChIKey: CDOPOEQLJGROKQ-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine
• 别名: (E)-N-{1-[5-(3-bromophenyl)thiophen-2-yl]ethylidene}hydroxylamine

登记号

• MDL号: MFCD11857879
• PubChem SID: 164314767
• PubChem CID: 43810811

理论计算性质

• Acid pKa: 9.119785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.86582
• LogD (pH = 7.4): 3.8577704
• Log P: 3.8659387
• 摩尔折射率: 69.7155 cm^3
• 极化性: 27.742334 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: 168 - 170°C
• 疏水性(logP): 4.943

产品相关信息

• 纯度: 95%