3-hydroxy-4-methoxybenzonitrile

• ChemBase ID: 69197
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(#N)c1cc(c(cc1)OC)O
• Canonical SMILES: N#Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C8H7NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,1H3
• InChIKey: ASQHIJLQYYFUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methoxybenzonitrile
• IUPAC Traditional name: 3-hydroxy-4-methoxybenzonitrile
• Synonyms: 3-Hydroxy-4-methoxybenzonitrile

Database IDs

• CAS Number: 52805-46-6
• MDL Number: MFCD02258854
• PubChem SID: 162034926
• PubChem CID: 4912822

CALCULATED PROPERTIES

• Acid pKa: 8.857564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3679162
• LogD (pH = 7.4): 1.3533292
• Log P: 1.3681054
• Molar Refractivity: 40.2237 cm^3
• Polarizability: 15.289295 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%