N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 8677
• 分子式: C7H6F3N3O2
• 平均质量: 221.1366496
• 单一同位素质量: 221.04121111
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])NC)C(F)(F)F
• Canonical SMILES: CNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O2/c1-11-6-5(13(14)15)2-4(3-12-6)7(8,9)10/h2-3H,1H3,(H,11,12)
• InChIKey: UFFBYIGPCGICNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine
• 别名: 2-Methylamino-3-nitro-5-(trifluoromethyl)pyridine; 2-(Methylamino)-3-nitro-5-(trifluoromethyl)pyridine 97%; N2-methyl-3-nitro-5-(trifluoromethyl)pyridin-2-amine

登记号

• CAS号: 175277-21-1
• MDL号: MFCD00068118
• PubChem SID: 160971984
• PubChem CID: 2775319

理论计算性质

• Acid pKa: 16.40112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2905788
• LogD (pH = 7.4): 2.2906408
• Log P: 2.2906418
• 摩尔折射率: 47.7068 cm^3
• 极化性: 15.8428545 Å^3
• 极化表面积: 70.74 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

• 熔点: 98-100°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%