2-hydroxy-4-nitrobenzonitrile

• ChemBase ID: 293812
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: Oc1c(ccc(c1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)3-7(5)10/h1-3,10H
• InChIKey: DZNPHVPBCNZVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-nitrobenzonitrile
• IUPAC Traditional name: 2-hydroxy-4-nitrobenzonitrile
• Synonyms: 2-Hydroxy-4-nitrobenzonitrile

Database IDs

• CAS Number: 39835-14-8
• MDL Number: MFCD02258875
• PubChem SID: 180679343
• PubChem CID: 286148

CALCULATED PROPERTIES

• Acid pKa: 6.57625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4311111
• LogD (pH = 7.4): 0.60738754
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.725863 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%