3-formyl-4-hydroxybenzonitrile

• ChemBase ID: 90621
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: N#Cc1cc(c(cc1)O)C=O
• Canonical SMILES: O=Cc1cc(C#N)ccc1O
• InChI: InChI=1S/C8H5NO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H
• InChIKey: PHIANFGZFLCRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-formyl-4-hydroxybenzonitrile
• Synonyms: 5-Cyano-2-hydroxybenzaldehyde; 4-Cyano-2-hydroxyphenol; 3-Formyl-4-hydroxybenzonitrile

Database IDs

• CAS Number: 74901-29-4
• PubChem SID: 162077410
• PubChem CID: 11789350

CALCULATED PROPERTIES

• Acid pKa: 6.721115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8631349
• LogD (pH = 7.4): 1.1426569
• Log P: 1.8882791
• Molar Refractivity: 40.3445 cm^3
• Polarizability: 14.672132 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon