2-hydroxy-5-nitrobenzonitrile

• ChemBase ID: 260807
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H
• InChIKey: MPQNPFJBRPRBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-nitrobenzonitrile
• IUPAC Traditional name: 2-hydroxy-5-nitrobenzonitrile
• Synonyms: 2-hydroxy-5-nitrobenzonitrile

Database IDs

• CAS Number: 39835-09-1
• MDL Number: MFCD00234258
• PubChem SID: 164316717
• PubChem CID: 11116377

CALCULATED PROPERTIES

• Acid pKa: 5.757931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2769817
• LogD (pH = 7.4): -0.041271877
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.725214 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%; 95+%