4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol

• ChemBase编号: 78696
• 分子式: C14H11BrClNO
• 平均质量: 324.60024
• 单一同位素质量: 322.97125366
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1cc(c(cc1)C)Cl
• Canonical SMILES: Brc1ccc(c(c1)/C=N/c1ccc(c(c1)Cl)C)O
• InChI: InChI=1S/C14H11BrClNO/c1-9-2-4-12(7-13(9)16)17-8-10-6-11(15)3-5-14(10)18/h2-8,18H,1H3
• InChIKey: CRQMYWJWTAPQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol
• IUPAC传统名: 4-bromo-2-[N-(3-chloro-4-methylphenyl)carboximidoyl]phenol
• 别名: 4-bromo-2-{[(3-chloro-4-methylphenyl)imino]methyl}phenol

登记号

• MDL号: MFCD00115301
• PubChem SID: 162043459
• PubChem CID: 5708436

理论计算性质

• Acid pKa: 8.405397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.429567
• LogD (pH = 7.4): 5.389538
• Log P: 5.43016
• 摩尔折射率: 80.8373 cm^3
• 极化性: 29.465607 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: false