3-hydroxy-5-nitrobenzonitrile

• ChemBase ID: 92025
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: N#Cc1cc(cc(c1)[N+](=O)[O-])O
• Canonical SMILES: N#Cc1cc(O)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-1-6(9(11)12)3-7(10)2-5/h1-3,10H
• InChIKey: QGVJKELIWFBDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-nitrobenzonitrile
• IUPAC Traditional name: 3-hydroxy-5-nitrobenzonitrile
• Synonyms: 3-Hydroxy-5-nitrobenzonitrile 98%; 3-Hydroxy-5-nitrobenzonitrile

Database IDs

• CAS Number: 929000-02-2
• MDL Number: MFCD09258662
• PubChem SID: 162078723
• PubChem CID: 26967604

CALCULATED PROPERTIES

• Acid pKa: 6.799811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4446934
• LogD (pH = 7.4): 0.7823606
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.72402 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%