2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol

• ChemBase编号: 78690
• 分子式: C13H10ClNO
• 平均质量: 231.6776
• 单一同位素质量: 231.04509163
• SMILES: N(=C\c1c(cccc1)O)/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1ccccc1O
• InChI: InChI=1S/C13H10ClNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-9,16H
• InChIKey: OZLVEHYXNFJUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol; 2-[N-(4-chlorophenyl)carboximidoyl]phenol
• IUPAC传统名: 2-[(E)-N-(4-chlorophenyl)carboximidoyl]phenol; 2-[N-(4-chlorophenyl)carboximidoyl]phenol
• 别名: (E)-2-(((4-chlorophenyl)imino)methyl)phenol; 2-{[(4-chlorophenyl)imino]methyl}phenol

登记号

• MDL号: MFCD00020091
• PubChem SID: 162043453
• PubChem CID: 5708435

理论计算性质

• Acid pKa: 8.833329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1476884
• LogD (pH = 7.4): 4.1323643
• Log P: 4.147986
• 摩尔折射率: 68.1733 cm^3
• 极化性: 24.92375 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