N-methyl-2,4-dinitroaniline

• ChemBase编号: 173579
• 分子式: C7H7N3O4
• 平均质量: 197.14818
• 单一同位素质量: 197.04365572
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1NC
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
• InChIKey: IQEJEZOCXWJNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,4-dinitroaniline
• IUPAC传统名: N-methyl-2,4-dinitroaniline
• 别名: N-Methyl-2,4-dinitro-benzenamine; N-Methyl-2,4-dinitro-aniline; (2,4-Dinitrophenyl)methylamine; 1-(Methylamino)-2,4-dinitrobenzene; 2,4-Dinitro-N-methylaniline; NSC 36958; N-Methyl-2,4-dinitroaniline

登记号

• CAS号: 2044-88-4
• PubChem SID: 164229489
• PubChem CID: 74891

理论计算性质

• Acid pKa: 14.251363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9759923
• LogD (pH = 7.4): 1.9759923
• Log P: 1.9759923
• 摩尔折射率: 50.9012 cm^3
• 极化性: 17.215117 Å^3
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Powder
• 熔点: 171-172°C