2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 93864
• 分子式: C10H7ClF3N5
• 平均质量: 289.6442896
• 单一同位素质量: 289.03420759
• SMILES: n1cnc(nc1N)Nc1cc(ccc1Cl)C(F)(F)F
• Canonical SMILES: Nc1ncnc(n1)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H7ClF3N5/c11-6-2-1-5(10(12,13)14)3-7(6)18-9-17-4-16-8(15)19-9/h1-4H,(H3,15,16,17,18,19)
• InChIKey: CYARBCSNNHTWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• 别名: 2-Amino-4-[2-chloro-5-(trifluoromethyl)phenylamino]-1,3,5-triazine 98%

登记号

• CAS号: 175204-34-9
• MDL号: MFCD00052349
• PubChem SID: 162080521
• PubChem CID: 2735891

理论计算性质

• Acid pKa: 10.843553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2668688
• LogD (pH = 7.4): 3.305526
• Log P: 3.306197
• 摩尔折射率: 66.3787 cm^3
• 极化性: 22.784136 Å^3
• 极化表面积: 76.72 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: 181-183°C

安全信息

• 保存注意事项: Irritant