4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

• ChemBase编号: 101969
• 分子式: C8H8ClF3N2
• 平均质量: 224.6107296
• 单一同位素质量: 224.03281061
• SMILES: C(c1ccc(C(=N)N)cc1)(F)(F)F.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H7F3N2.ClH/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H3,12,13);1H
• InChIKey: DKIFMADLURULQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride
• IUPAC传统名: 4-(trifluoromethyl)benzenecarboximidamide hydrochloride
• 别名: 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride hydrate; 4-Trifluoromethyl-benzamidine hydrochloride; 4-(trifluoromethyl)benzene-1-carboximidamide hydrochloride

登记号

• CAS号: 38980-96-0; 175278-62-3
• MDL号: MFCD00122370; MFCD04114431
• PubChem SID: 162088025
• PubChem CID: 12535791

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6437505
• LogD (pH = 7.4): -0.63248485
• Log P: 1.7715628
• 摩尔折射率: 53.7042 cm^3
• 极化性: 15.206565 Å^3
• 极化表面积: 49.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 1.797

产品相关信息

• 纯度: 95%; 97%; 98%