3-hydroxy-2-nitrobenzonitrile

• ChemBase ID: 116476
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1c(C#N)cccc1O)[O-]
• Canonical SMILES: N#Cc1cccc(c1[N+](=O)[O-])O
• InChI: InChI=1S/C7H4N2O3/c8-4-5-2-1-3-6(10)7(5)9(11)12/h1-3,10H
• InChIKey: JELNXWUZFOQXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129298-23-3
• MDL Number: MFCD09834347
• PubChem SID: 162101772
• PubChem CID: 13862423

CALCULATED PROPERTIES

• Acid pKa: 5.503664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1708219
• LogD (pH = 7.4): -0.18477336
• Log P: 1.4657608
• Molar Refractivity: 41.0852 cm^3
• Polarizability: 14.730201 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.189

Product Information

• Purity: 95+%