4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenol

• ChemBase编号: 162296
• 分子式: C15H16O2
• 平均质量: 230.27164968
• 单一同位素质量: 230.12173943
• SMILES: c1(C(c2ccc(cc2)O)([13CH3])[13CH3])ccc(cc1)O
• Canonical SMILES: [13CH3]C(c1ccc(cc1)O)(c1ccc(cc1)O)[13CH3]
• InChI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i1+1,2+1
• InChIKey: IISBACLAFKSPIT-ZDOIIHCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxyphenyl)(1,3-^1^3C₂)propan-2-yl]phenol
• IUPAC传统名: 4-[2-(4-hydroxyphenyl)(1,3-^1^3C₂)propan-2-yl]phenol
• 别名: 4,4'-(1-Methylethylidene)bisphenol-13C2; 2,2-Bis(4-hydroxyphenyl)propane-13C2; BPA-13C2; (4,4'-Dihydroxydiphenyl)dimethylmethane-13C2; 4,4'-Isopropylidenediphenol-13C2; 4,4'-Methylethylidenebisphenol-13C2; Dian-13C2; Diano-13C2; Diphenylolpropane-13C2; HT 3082-13C2; Parabis-13C2; p,p'-Bisphenol A-13C2; Bisphenol A-13C2

登记号

• CAS号: 263261-64-9
• PubChem SID: 162256431
• PubChem CID: 71314073

理论计算性质

• Acid pKa: 9.779356
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.044953
• LogD (pH = 7.4): 4.0431747
• Log P: 4.0449753
• 摩尔折射率: 79.2751 cm^3
• 极化性: 26.588566 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B519496

Labelled Bisphenol A (B519495). A monomer used for policarbonate and epoxy resins; exhibits estrogenic activity.

参考文献

• Krishnan, A.V., et al.: Endocrinology, 132, 2279 (1993)
• Steinmetz, R., et al.: Trends Endocrinol. Metab., 9, 124 (1993)
• Petersen, H., et al.: Eur. Food Res. Technol., 216, 355 (1993)