4-[(3-formylpyridin-2-yl)oxy]benzonitrile

• ChemBase ID: 41924
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1cnc(c(c1)C=O)Oc1ccc(cc1)C#N
• Canonical SMILES: O=Cc1cccnc1Oc1ccc(cc1)C#N
• InChI: InChI=1S/C13H8N2O2/c14-8-10-3-5-12(6-4-10)17-13-11(9-16)2-1-7-15-13/h1-7,9H
• InChIKey: LGFOTXWHBPRDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-formylpyridin-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 4-[(3-formylpyridin-2-yl)oxy]benzonitrile
• Synonyms: 4-[(3-Formyl-2-pyridinyl)oxy]benzenecarbonitrile; 2-(4-Cyanophenoxy)nicotinaldehyde; 2-(4-Cyanophenoxy)pyridine-3-carboxaldehyde; 4-[(3-Formylpyridin-2-yl)oxy]benzonitrile

Database IDs

• CAS Number: 866049-85-6
• MDL Number: MFCD03305730
• PubChem SID: 162046687
• PubChem CID: 1481749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.418905
• LogD (pH = 7.4): 2.4189165
• Log P: 2.4189167
• Molar Refractivity: 62.761 cm^3
• Polarizability: 23.487541 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 166 °C; 162-166°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%