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

• ChemBase ID: 162394
• Molecular Formular: C22H22O2
• Molecular Mass: 318.40888
• Monoisotopic Mass: 318.16197994
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)OCc1ccccc1)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)OCc1ccccc1)(C)C
• InChI: InChI=1S/C22H22O2/c1-22(2,18-8-12-20(23)13-9-18)19-10-14-21(15-11-19)24-16-17-6-4-3-5-7-17/h3-15,23H,16H2,1-2H3
• InChIKey: XQJGIQBNDJMGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(benzyloxy)phenyl]propan-2-yl}phenol
• IUPAC Traditional name: 4-{2-[4-(benzyloxy)phenyl]propan-2-yl}phenol
• Synonyms: 4-[1-Methyl-1-[4-(phenylmethoxy)phenyl]ethyl]phenol; Bisphenol A Monobenzyl Ether

Database IDs

• CAS Number: 42781-88-4
• PubChem SID: 162256529
• PubChem CID: 10969184

CALCULATED PROPERTIES

• Acid pKa: 10.080148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9153314
• LogD (pH = 7.4): 5.9144416
• Log P: 5.915343
• Molar Refractivity: 108.37 cm^3
• Polarizability: 38.135754 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Orange Solid

DETAILS

Toronto Research Chemicals - B519535

Protected Bisphenol A.