4-formyl-3-hydroxybenzonitrile

• ChemBase ID: 90736
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: N#Cc1cc(c(cc1)C=O)O
• Canonical SMILES: N#Cc1ccc(c(c1)O)C=O
• InChI: InChI=1S/C8H5NO2/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,11H
• InChIKey: DZETWSGVBUVPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84102-89-6
• PubChem SID: 162077476
• PubChem CID: 12813648

CALCULATED PROPERTIES

• Acid pKa: 7.3150344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8817328
• LogD (pH = 7.4): 1.5468231
• Log P: 1.8882791
• Molar Refractivity: 40.3445 cm^3
• Polarizability: 14.672984 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

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