4-{2-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]propan-2-yl}(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 136258
• Molecular Formular: C15H16O2
• Molecular Mass: 240.19819806
• Monoisotopic Mass: 240.15528781
• SMILES: CC(C)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: CC([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)C
• 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/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
• InChIKey: IISBACLAFKSPIT-ZGFLEIAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 4-{2-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propan-2-yl}(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 2,2-Bis(4-hydroxyphenyl-13C6)propane; 4,4′-Isopropylidenediphenol-13C12; Bisphenol A-(rings-13C12); 4,4'-(1-Methylethylidene)bisphenol-13C12; 2,2-Bis(4-hydroxyphenyl)propane-13C12; (4,4'-Dihydroxydiphenyl)dimethylmethane-13C12; 4,4'-Isopropylidenediphenol-13C12; Bisphenol A-13C12; 2,2-双(4-羟基苯基-13C6)丙烷; 4,4′-异亚丙基联苯酚-13C12; 双酚 A (环-13C12)

Database IDs

• CAS Number: 263261-65-0
• MDL Number: MFCD01076497
• PubChem SID: 162230529
• PubChem CID: 46780840

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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Beige Solid
• Melting Point: 145-147°C; 158-159 °C(lit.)
• Mass Shift: M+12

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 37-41-43-62
• Safety Statements: 26-36/37/39-46
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 240.08 by atom % calculation
• Linear Formula: (CH3)2C(13C6H4OH)2

DETAILS

Sigma Aldrich - 720186

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B519498

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)