N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine

• ChemBase编号: 40811
• 分子式: C13H10FNO2
• 平均质量: 231.2224032
• 单一同位素质量: 231.06955679
• SMILES: c1(c(/C=N/O)cccc1)Oc1ccc(F)cc1
• Canonical SMILES: O/N=C/c1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO2/c14-11-5-7-12(8-6-11)17-13-4-2-1-3-10(13)9-15-16/h1-9,16H/b15-9+
• InChIKey: QWFPFUYGALRYMA-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine
• IUPAC传统名: N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine
• 别名: 2-(4-Fluorophenoxy)benzaldehyde oxime; 2-(4-Fluorophenoxy)benzenecarbaldehyde oxime

登记号

• MDL号: MFCD02091015
• PubChem SID: 162045574
• PubChem CID: 9582385

理论计算性质

• Acid pKa: 6.82655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3182642
• LogD (pH = 7.4): 2.6687648
• Log P: 3.338217
• 摩尔折射率: 62.9209 cm^3
• 极化性: 23.566858 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107 - 109 °C; 107-109°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%