2,4-dihydroxybenzonitrile

• ChemBase ID: 294751
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: N#Cc1ccc(O)cc1O
• Canonical SMILES: N#Cc1ccc(cc1O)O
• InChI: InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H
• InChIKey: JFZAJWBGISKERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxybenzonitrile
• IUPAC Traditional name: 2,4-dihydroxybenzonitrile
• Synonyms: 2,4-Dihydroxybenzonitrile

Database IDs

• CAS Number: 64419-24-5
• PubChem SID: 180680282
• PubChem CID: 3017520

CALCULATED PROPERTIES

• Acid pKa: 7.708968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2195535
• LogD (pH = 7.4): 1.0467693
• Log P: 1.2222114
• Molar Refractivity: 35.7414 cm^3
• Polarizability: 13.386222 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%