3-(pyridin-4-yloxy)phenol

• ChemBase ID: 241408
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1ccc(Oc2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)Oc1ccncc1
• InChI: InChI=1S/C11H9NO2/c13-9-2-1-3-11(8-9)14-10-4-6-12-7-5-10/h1-8,13H
• InChIKey: NTTLFLJSHFIPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yloxy)phenol
• IUPAC Traditional name: 3-(pyridin-4-yloxy)phenol
• Synonyms: 3-(pyridin-4-yloxy)phenol

Database IDs

• MDL Number: MFCD12800361
• PubChem SID: 164297318
• PubChem CID: 60871454

CALCULATED PROPERTIES

• Acid pKa: 9.0981865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4847108
• LogD (pH = 7.4): 1.9303712
• Log P: 1.9522953
• Molar Refractivity: 52.1228 cm^3
• Polarizability: 20.356598 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%