(E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

• ChemBase编号: 261303
• 分子式: C10H7Cl2N3O
• 平均质量: 256.08808
• 单一同位素质量: 254.99661722
• SMILES: n1c(n(c(c1Cl)/C=N/O)c1ccccc1)Cl
• Canonical SMILES: O/N=C/c1c(Cl)nc(n1c1ccccc1)Cl
• InChI: InChI=1S/C10H7Cl2N3O/c11-9-8(6-13-16)15(10(12)14-9)7-4-2-1-3-5-7/h1-6,16H/b13-6+
• InChIKey: BGJRRMRFYMAGAC-AWNIVKPZSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine
• IUPAC传统名: (E)-N-[(2,5-dichloro-3-phenylimidazol-4-yl)methylidene]hydroxylamine
• 别名: (E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

登记号

• MDL号: MFCD12912849
• PubChem SID: 164317213
• PubChem CID: 45791764

理论计算性质

• Acid pKa: 8.978689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6500494
• LogD (pH = 7.4): 2.638953
• Log P: 2.6502
• 摩尔折射率: 75.1816 cm^3
• 极化性: 24.622452 Å^3
• 极化表面积: 50.41 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: 179 - 181°C
• 疏水性(logP): 3.084

产品相关信息

• 纯度: 95%