N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide

• ChemBase编号: 10078
• 分子式: C7H6F3N3O
• 平均质量: 205.1372496
• 单一同位素质量: 205.04629649
• SMILES: c1c(ccc(n1)C(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(nc1)C(F)(F)F)\N
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13-14/h1-3,14H,(H2,11,13)
• InChIKey: VGHPKSQSZUDQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide
• IUPAC传统名: N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide; (Z)-N'-hydroxy-6-(trifluoromethyl)pyridine-3-carboximidamide
• 别名: 6-(Trifluoromethyl)nicotinamidoxime; 6-(Trifluoromethyl)pyridine-3-amidoxime

登记号

• CAS号: 81261-93-0
• MDL号: MFCD06245538
• PubChem SID: 160973385
• PubChem CID: 9582186

理论计算性质

• Acid pKa: 9.929755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9314915
• LogD (pH = 7.4): 0.93521124
• Log P: 0.93655896
• 摩尔折射率: 42.525 cm^3
• 极化性: 15.233508 Å^3
• 极化表面积: 71.5 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: 192-195°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false