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

• ChemBase ID: 162296
• Molecular Formular: C15H16O2
• Molecular Mass: 230.27164968
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)(1,3-^1^3C₂)propan-2-yl]phenol
• IUPAC Traditional name: 4-[2-(4-hydroxyphenyl)(1,3-^1^3C₂)propan-2-yl]phenol
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.779356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.044953
• LogD (pH = 7.4): 4.0431747
• Log P: 4.0449753
• Molar Refractivity: 79.2751 cm^3
• Polarizability: 26.588566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B519496

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

REFERENCES

• 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)