6-phenoxypyridine-3-carbonitrile

• ChemBase ID: 815967
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: n1cc(ccc1Oc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H
• InChIKey: FBFTWRLLJHLPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-phenoxypyridine-3-carbonitrile
• Synonyms: 6-PHENOXYPYRIDINE-3-CARBONITRILE

Database IDs

• CAS Number: 99902-72-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7064142
• LogD (pH = 7.4): 2.7064142
• Log P: 2.7064142
• Molar Refractivity: 56.177 cm^3
• Polarizability: 21.59323 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%