2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol

• ChemBase编号: 81460
• 分子式: C15H10Cl3N3O3
• 平均质量: 386.6172
• 单一同位素质量: 384.97877424
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C(=N/N=C/c1c(c(cc(c1)Cl)Cl)O)/C)[O-]
• Canonical SMILES: Clc1cc(/C=N/N=C(/c2cc(ccc2Cl)[N+](=O)[O-])\C)c(c(c1)Cl)O
• InChI: InChI=1S/C15H10Cl3N3O3/c1-8(12-6-11(21(23)24)2-3-13(12)17)20-19-7-9-4-10(16)5-14(18)15(9)22/h2-7,22H,1H3
• InChIKey: WRPSBCXQTOKNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol
• IUPAC传统名: 2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol
• 别名: 3,5-dichloro-2-hydroxybenzaldehyde N-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazone

登记号

• MDL号: MFCD01312294
• PubChem SID: 162068579
• PubChem CID: 71299449

理论计算性质

• Acid pKa: 6.6624146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.705301
• LogD (pH = 7.4): 3.9421022
• Log P: 4.7339563
• 摩尔折射率: 95.337 cm^3
• 极化性: 35.15104 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true