4-(6-hydroxypyridin-2-yl)benzonitrile

• ChemBase ID: 290923
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: N#Cc1ccc(c2nc(O)ccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(n1)O
• InChI: InChI=1S/C12H8N2O/c13-8-9-4-6-10(7-5-9)11-2-1-3-12(15)14-11/h1-7H,(H,14,15)
• InChIKey: CFHFDLIQRSYELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-hydroxypyridin-2-yl)benzonitrile
• IUPAC Traditional name: 4-(6-hydroxypyridin-2-yl)benzonitrile
• Synonyms: 4-(6-Hydroxypyridin-2-yl)benzonitrile

Database IDs

• CAS Number: 1111110-50-9
• PubChem SID: 180676454
• PubChem CID: 53217518

CALCULATED PROPERTIES

• Acid pKa: 11.391282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.935559
• LogD (pH = 7.4): 2.9355927
• Log P: 2.9356375
• Molar Refractivity: 56.6813 cm^3
• Polarizability: 22.848799 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%