2-(4-hydroxyphenyl)-1,2-diphenylethan-1-one

• ChemBase编号: 171077
• 分子式: C20H16O2
• 平均质量: 288.33984
• 单一同位素质量: 288.11502975
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)c1ccccc1)O
• Canonical SMILES: Oc1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16O2/c21-18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)20(22)17-9-5-2-6-10-17/h1-14,19,21H
• InChIKey: NYNQPHLKQQWYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1,2-diphenylethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1,2-diphenylethanone
• 别名: 2-(4-Hydroxyphenyl)-1,2-diphenyl-ethanone; 2-(p-Hydroxyphenyl)-2-phenyl-acetophenone

登记号

• CAS号: 5543-98-6
• PubChem SID: 164226987
• PubChem CID: 13149523

理论计算性质

• Acid pKa: 9.489864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.738414
• LogD (pH = 7.4): 4.7349615
• Log P: 4.738458
• 摩尔折射率: 87.8331 cm^3
• 极化性: 33.894634 Å^3
• 极化表面积: 37.3 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

• 溶解度: Chloroform; Methanol
• 外观: Tan Powder

详细说明

Toronto Research Chemicals - H949410

Photoinitiator in the curing of hexanediol diacrylate. Intermediate in the preparation of clomiphene and tamoxifen analogs.

参考文献

• Stanciuc, O. & Balaban, A.; J. Pharm. Sci. 82, 927 (1993)