4-(pyridin-3-yloxy)benzoic acid

• ChemBase ID: 69079
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: C(=O)(c1ccc(cc1)Oc1cnccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C12H9NO3/c14-12(15)9-3-5-10(6-4-9)16-11-2-1-7-13-8-11/h1-8H,(H,14,15)
• InChIKey: JZHQITAPTQQMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)benzoic acid
• IUPAC Traditional name: 4-(pyridin-3-yloxy)benzoic acid
• Synonyms: 4-(Pyridin-3-yloxy)benzoic acid

Database IDs

• CAS Number: 437383-99-8
• MDL Number: MFCD11182951
• PubChem SID: 162034808
• PubChem CID: 22261667

CALCULATED PROPERTIES

• Acid pKa: 4.119224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68803704
• LogD (pH = 7.4): -1.0147842
• Log P: 1.2162975
• Molar Refractivity: 57.3981 cm^3
• Polarizability: 22.089653 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.486

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%