4-{2-[4-hydroxy(2H4)phenyl]propan-2-yl}(2H4)phenol

• ChemBase ID: 134928
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c1cc(ccc1C(C)(C)c1ccc(cc1)O)O
• 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-hydroxy(^2H₄)phenyl]propan-2-yl}(^2H₄)phenol
• IUPAC Traditional name: 4-{2-[4-hydroxy(^2H₄)phenyl]propan-2-yl}(^2H₄)phenol
• Synonyms: 2,2-Bis(4-hydroxyphenyl-d4)propane; BisphenolA-(rings-d8); 2,2-双(4-羟基苯基-d4)丙烷; 双酚 A-(环-d8)

Database IDs

• CAS Number: 92739-58-7
• MDL Number: MFCD00143778
• PubChem SID: 162229203
• PubChem CID: 45052210

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 26.63297 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 157-159 °C(lit.)
• Boiling Point: 220 °C/4 mmHg(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• 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-H361f
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 236.18 by atom % calculation
• Empirical Formula (Hill Notation): C15D8H8O2

DETAILS

Sigma Aldrich - 614025

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.