N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine

• ChemBase编号: 82877
• 分子式: C11H9NO2S
• 平均质量: 219.25966
• 单一同位素质量: 219.03539953
• SMILES: s1c(c(cc1)Oc1ccccc1)/C=N/O
• Canonical SMILES: O/N=C/c1sccc1Oc1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-12-8-11-10(6-7-15-11)14-9-4-2-1-3-5-9/h1-8,13H
• InChIKey: ILHMQLOQEDQAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine
• IUPAC传统名: N-[(3-phenoxythiophen-2-yl)methylidene]hydroxylamine
• 别名: 3-phenoxythiophene-2-carboxaldehyde oxime

登记号

• CAS号: 175203-75-5
• MDL号: MFCD00179477
• PubChem SID: 162069996
• PubChem CID: 9582251

理论计算性质

• Acid pKa: 8.064626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.10721
• LogD (pH = 7.4): 3.0236921
• Log P: 3.1083965
• 摩尔折射率: 59.5944 cm^3
• 极化性: 22.569218 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true