4-[2-(4-hydroxyphenyl)(2H6)propan-2-yl]phenol

• ChemBase ID: 139694
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
• Canonical SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)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
• InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)(^2H₆)propan-2-yl]phenol
• IUPAC Traditional name: 4-[2-(4-hydroxyphenyl)(^2H₆)propan-2-yl]phenol
• Synonyms: 4,4'-[1-(Methyl-d3)ethylidene-2,2,2-d3]bisphenol; 2,2-Bis(4-hydroxyphenyl)propane-d6; (4,4'-Dihydroxydiphenyl)dimethylmethane-d6; 4,4'-(Isopropylidene-d6)diphenol; Bisphenol A-d6; 2,2-Bis(4-hydroxyphenyl)propane-methyl-d6; Bisphenol A-(methyl-d6); 2,2-双(4-羟基苯基)丙烷-甲基-d6; 双酚 A-(甲基-d6)

Database IDs

• CAS Number: 86588-58-1
• MDL Number: MFCD00209693
• PubChem SID: 162233942; 24881236
• PubChem CID: 16217404

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: 26.59202 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: White Solid
• Melting Point: 154-156°C; 157-159 °C(lit.)
• Boiling Point: 220 °C/4 mmHg(lit.)
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 37-41-43-52-62
• Safety Statements: 26-36/37-39-46-61
• 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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 234.20 by atom % calculation
• Empirical Formula (Hill Notation): C15D6H10O2

DETAILS

Sigma Aldrich - 588806

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 - B519497

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)