(Z)-N-{1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylidene}hydroxylamine

• ChemBase编号: 256570
• 分子式: C10H11F2NO3
• 平均质量: 231.1960464
• 单一同位素质量: 231.07069966
• SMILES: c1(c(cc(/C(=N\O)/C)cc1)OC)OC(F)F
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C(=N\O)/C
• InChI: InChI=1S/C10H11F2NO3/c1-6(13-14)7-3-4-8(16-10(11)12)9(5-7)15-2/h3-5,10,14H,1-2H3/b13-6-
• InChIKey: SRDXBYYFFZMRDX-MLPAPPSSSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-{1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylidene}hydroxylamine
• IUPAC传统名: (Z)-N-{1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylidene}hydroxylamine
• 别名: 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone oxime

登记号

• MDL号: MFCD10686925
• PubChem SID: 164312480
• PubChem CID: 28819647

理论计算性质

• Acid pKa: 7.841072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1497846
• LogD (pH = 7.4): 2.0182135
• Log P: 2.151789
• 摩尔折射率: 53.2178 cm^3
• 极化性: 20.067123 Å^3
• 极化表面积: 51.05 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

• 疏水性(logP): 2.447

产品相关信息

• 纯度: 95%