2-hydroxy-3-nitrobenzonitrile

• ChemBase ID: 281120
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1c(c(C#N)ccc1)O)[O-]
• Canonical SMILES: N#Cc1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-2-1-3-6(7(5)10)9(11)12/h1-3,10H
• InChIKey: ZUOCMGGILLTISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-nitrobenzonitrile
• IUPAC Traditional name: 2-hydroxy-3-nitrobenzonitrile
• Synonyms: 2-hydroxy-3-nitrobenzonitrile

Database IDs

• MDL Number: MFCD00234257
• PubChem SID: 180666651
• PubChem CID: 12468686

CALCULATED PROPERTIES

• Acid pKa: 5.1632886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97513944
• LogD (pH = 7.4): -0.30150762
• Log P: 1.4657608
• Molar Refractivity: 41.0852 cm^3
• Polarizability: 14.728439 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%