{4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol

• ChemBase编号: 112405
• 分子式: C13H11N3O4S
• 平均质量: 305.30914
• 单一同位素质量: 305.04702685
• SMILES: [O-][N+](=O)c1ccc(Nc2ccc(CS)cc2)c(c1)[N+](=O)[O-]
• Canonical SMILES: SCc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O4S/c17-15(18)11-5-6-12(13(7-11)16(19)20)14-10-3-1-9(8-21)2-4-10/h1-7,14,21H,8H2
• InChIKey: OVWVWCUVNBJSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol
• IUPAC传统名: {4-[(2,4-dinitrophenyl)amino]phenyl}methanethiol
• 别名: 2',4'-DINITRO-4-MERCAPTOMETHYL DIPHENYLAMINE

登记号

• PubChem SID: 162106683
• PubChem CID: 25021582

理论计算性质

• Acid pKa: 9.931159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0771446
• LogD (pH = 7.4): 5.075975
• Log P: 5.0771594
• 摩尔折射率: 82.0381 cm^3
• 极化性: 29.733732 Å^3
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05223768

MP Biomedicals Rare Chemical collection