4-[(5-formylpyridin-2-yl)oxy]benzonitrile

• ChemBase ID: 41874
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c(Oc2ccc(cc2)C#N)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C13H8N2O2/c14-7-10-1-4-12(5-2-10)17-13-6-3-11(9-16)8-15-13/h1-6,8-9H
• InChIKey: AQJFLLNUQBDTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-formylpyridin-2-yl)oxy]benzonitrile
• IUPAC Traditional name: 4-[(5-formylpyridin-2-yl)oxy]benzonitrile
• Synonyms: 4-[(5-Formyl-2-pyridinyl)oxy]benzenecarbonitrile

Database IDs

• CAS Number: 328547-41-7
• MDL Number: MFCD00974909
• PubChem SID: 162046637
• PubChem CID: 2764156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4189107
• LogD (pH = 7.4): 2.4189165
• Log P: 2.4189167
• Molar Refractivity: 62.761 cm^3
• Polarizability: 23.485264 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%