2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide

• ChemBase编号: 100448
• 分子式: C10H8F6N2O
• 平均质量: 286.1737392
• 单一同位素质量: 286.05408221
• SMILES: N/C(=N\O)/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O/N=C(/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C10H8F6N2O/c11-9(12,13)6-1-5(3-8(17)18-19)2-7(4-6)10(14,15)16/h1-2,4,19H,3H2,(H2,17,18)
• InChIKey: UFYSBKCOGRNGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide; (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethenimidamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide; (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethenimidamide
• 别名: 3,5-Bis(trifluoromethyl)phenylacetamidoxime, tech; 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide

登记号

• CAS号: 244022-74-0
• MDL号: MFCD01313629
• PubChem SID: 162086395
• PubChem CID: 9581184

理论计算性质

• Acid pKa: 9.640639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4136262
• LogD (pH = 7.4): 2.616769
• Log P: 2.626395
• 摩尔折射率: 55.079 cm^3
• 极化性: 19.423422 Å^3
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 126-128°C

安全信息

• 保存注意事项: Irritant