N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine

• ChemBase编号: 79985
• 分子式: C11H13NO2
• 平均质量: 191.22642
• 单一同位素质量: 191.09462866
• SMILES: O1c2ccc(cc2CC1C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc2c(c1)CC(O2)C)\C
• InChI: InChI=1S/C11H13NO2/c1-7-5-10-6-9(8(2)12-13)3-4-11(10)14-7/h3-4,6-7,13H,5H2,1-2H3
• InChIKey: HAZVRAJCAJJYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine; (E)-N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• IUPAC传统名: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine; (E)-N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethylidene]hydroxylamine
• 别名: 1-(2-methyl-2,3-dihydrobenzo[b]furan-5-yl)ethan-1-one oxime

登记号

• CAS号: 175136-43-3
• MDL号: MFCD00673157
• PubChem SID: 162044748
• PubChem CID: 9582125

理论计算性质

• Acid pKa: 9.030813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8384963
• LogD (pH = 7.4): 1.8291008
• Log P: 1.8391653
• 摩尔折射率: 54.4741 cm^3
• 极化性: 20.807014 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%