4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol

• ChemBase ID: 147004
• Molecular Formular: C20H18O2
• Molecular Mass: 290.35572
• Monoisotopic Mass: 290.13067982
• SMILES: CC(c1ccccc1)(c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)C
• InChI: InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3
• InChIKey: VOWWYDCFAISREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol
• IUPAC Traditional name: 4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenol
• Synonyms: 4,4′-(1-Phenylethylidene)bisphenol; Bisphenol AP; 双酚 AP; 4,4′-(1-苯乙基)双酚

Database IDs

• CAS Number: 1571-75-1
• MDL Number: MFCD00134687
• PubChem SID: 162241196; 24868246
• PubChem CID: 623849

CALCULATED PROPERTIES

• Acid pKa: 9.660709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1787496
• LogD (pH = 7.4): 5.176414
• Log P: 5.1787796
• Molar Refractivity: 89.7538 cm^3
• Polarizability: 34.366283 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 188-191 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3C(C6H5)(C6H4OH)2

DETAILS

Sigma Aldrich - 450456

Packaging
50, 250 g in poly bottle