(E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine

• ChemBase编号: 44337
• 分子式: C8H6F3NO
• 平均质量: 189.1345496
• 单一同位素质量: 189.04014848
• SMILES: c1(ccccc1/C=N/O)C(F)(F)F
• Canonical SMILES: O/N=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-5,13H/b12-5+
• InChIKey: GBZLIAANNYDSOB-LFYBBSHMSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine; N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine; N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• 别名: 2-(Trifluoromethyl)benzenecarbaldehyde oxime; 2-(Trifluoromethyl)benzaldehyde oxime

登记号

• CAS号: 74467-00-8
• MDL号: MFCD03015196
• PubChem SID: 162049100
• PubChem CID: 6868090

理论计算性质

• Acid pKa: 6.472747
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5293155
• LogD (pH = 7.4): 1.612461
• Log P: 2.5730765
• 摩尔折射率: 42.4374 cm^3
• 极化性: 14.821198 Å^3
• 极化表面积: 32.59 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: 55 - 57 °C; 55-57°C
• 疏水性(logP): 1.941

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%; 95%