3-(pyridin-3-yloxy)phenol

• ChemBase ID: 245731
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c(Oc2cnccc2)cccc1O
• Canonical SMILES: Oc1cccc(c1)Oc1cccnc1
• InChI: InChI=1S/C11H9NO2/c13-9-3-1-4-10(7-9)14-11-5-2-6-12-8-11/h1-8,13H
• InChIKey: QVWXYGODQAUYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144132
• PubChem SID: 164301641
• PubChem CID: 71757785

CALCULATED PROPERTIES

• Acid pKa: 9.0943365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9049472
• LogD (pH = 7.4): 1.9430214
• Log P: 1.9522953
• Molar Refractivity: 52.1228 cm^3
• Polarizability: 20.359356 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%