4-hydroxy-2-methoxybenzonitrile

• ChemBase ID: 797731
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(#N)c1c(cc(cc1)O)OC
• Canonical SMILES: COc1cc(O)ccc1C#N
• InChI: InChI=1S/C8H7NO2/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4,10H,1H3
• InChIKey: RXUUWXWVOHQXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methoxybenzonitrile
• IUPAC Traditional name: 4-hydroxy-2-methoxybenzonitrile
• Synonyms: 4-Hydroxy-2-methoxy-benzonitrile

Database IDs

• CAS Number: 84224-29-3

CALCULATED PROPERTIES

• Acid pKa: 7.8745213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.366288
• LogD (pH = 7.4): 1.2434714
• Log P: 1.3681054
• Molar Refractivity: 40.2237 cm^3
• Polarizability: 15.289828 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%