N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide

• ChemBase编号: 54351
• 分子式: C7H6F3N3O
• 平均质量: 205.1372496
• 单一同位素质量: 205.04629649
• SMILES: n1c(ccc(c1)C(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cn1)C(F)(F)F)\N
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)4-1-2-5(12-3-4)6(11)13-14/h1-3,14H,(H2,11,13)
• InChIKey: IOVAOMNWIMZGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide; (Z)-N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
• IUPAC传统名: N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide; (Z)-N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
• 别名: 5-(Trifluoromethyl)pyridine-2-carboxamide oxime 97%; 5-(Trifluoromethyl)pyridin-2-ylamidoxime

登记号

• CAS号: 175277-44-8
• MDL号: MFCD00205809; MFCD09998194
• PubChem SID: 162059114
• PubChem CID: 22147871

理论计算性质

• Acid pKa: 9.164278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9360952
• LogD (pH = 7.4): 0.929119
• Log P: 0.93655896
• 摩尔折射率: 42.525 cm^3
• 极化性: 15.233774 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: 124-126°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%