1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one

• ChemBase编号: 168126
• 分子式: C18H18O3
• 平均质量: 282.33372
• 单一同位素质量: 282.12559444
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC1OC1
• Canonical SMILES: O=C(c1ccccc1OCC1CO1)CCc1ccccc1
• InChI: InChI=1S/C18H18O3/c19-17(11-10-14-6-2-1-3-7-14)16-8-4-5-9-18(16)21-13-15-12-20-15/h1-9,15H,10-13H2
• InChIKey: AUZMQKJKLUZHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[2-(oxiran-2-ylmethoxy)phenyl]-3-phenylpropan-1-one
• 别名: 1-[2-(Oxiranylmethoxy)phenyl]-3-phenyl-1-propanone; 2-[[2-(3-Phenylpropanoyl)phenoxy]methyl]oxirane; Propafenone Imp. C (EP); 2'-(2,3-Epoxypropoxy)-3-phenylpropiophenone

登记号

• CAS号: 22525-95-7
• PubChem SID: 162262258
• PubChem CID: 90797

理论计算性质

• Acid pKa: 16.332642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4933972
• LogD (pH = 7.4): 3.4933972
• Log P: 3.4933972
• 摩尔折射率: 80.9916 cm^3
• 极化性: 31.66592 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate
• 外观: White to Off-White Solid
• 熔点: 52-54°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E589700

An impurity in the synthesis of propafenone (P757500)