benzyl 3,4,5-tris(benzyloxy)benzoate

• ChemBase编号: 161908
• 分子式: C35H30O5
• 平均质量: 530.6097
• 单一同位素质量: 530.20932406
• SMILES: c1c(c(c(cc1C(=O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H30O5/c36-35(40-26-30-19-11-4-12-20-30)31-21-32(37-23-27-13-5-1-6-14-27)34(39-25-29-17-9-3-10-18-29)33(22-31)38-24-28-15-7-2-8-16-28/h1-22H,23-26H2
• InChIKey: UMJKIUOJIWLKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3,4,5-tris(benzyloxy)benzoate
• IUPAC传统名: benzyl 3,4,5-tris(benzyloxy)benzoate
• 别名: 3,4,5-Tris(phenylmethoxy)benzoic Acid Phenylmethyl Ester; Benzyl Tri-benzylgalloate

登记号

• CAS号: 475161-97-8
• PubChem SID: 162256043
• PubChem CID: 45038322

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.401602
• LogD (pH = 7.4): 8.401602
• Log P: 8.401602
• 摩尔折射率: 155.9233 cm^3
• 极化性: 60.69625 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid
• 熔点: 88-90°C