diethyl [(3,5-dimethoxyphenyl)methyl]phosphonate

• ChemBase编号: 167336
• 分子式: C13H21O5P
• 平均质量: 288.276601
• 单一同位素质量: 288.1126604
• SMILES: c1c(cc(cc1CP(=O)(OCC)OCC)OC)OC
• Canonical SMILES: CCOP(=O)(Cc1cc(OC)cc(c1)OC)OCC
• InChI: InChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3
• InChIKey: VYWCMXXBAOVBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(3,5-dimethoxyphenyl)methyl]phosphonate
• IUPAC传统名: diethyl (3,5-dimethoxyphenyl)methylphosphonate
• 别名: P-[(3,5-Dimethoxyphenyl)methyl]phosphonic Acid Diethyl Ester; Diethyl 3,5-Dimethoxybenzylphosphonate

登记号

• CAS号: 108957-75-1
• PubChem SID: 162261469
• PubChem CID: 11437684

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9475245
• LogD (pH = 7.4): 1.9475245
• Log P: 1.9475245
• 摩尔折射率: 73.3026 cm^3
• 极化性: 29.27984 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Transparent Oil