5-hydroxy-2-nitrobenzonitrile

• ChemBase ID: 78172
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: N#Cc1c(ccc(c1)O)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-3-6(10)1-2-7(5)9(11)12/h1-3,10H
• InChIKey: IVDZYHBBWXCWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-nitrobenzonitrile
• IUPAC Traditional name: 5-hydroxy-2-nitrobenzonitrile
• Synonyms: 3-Cyano-4-nitrophenol; 2-Cyano-4-hydroxynitrobenzene; 5-Hydroxy-2-nitrobenzonitrile

Database IDs

• CAS Number: 13589-74-7
• MDL Number: MFCD06657034
• PubChem SID: 162042986
• PubChem CID: 10929542

CALCULATED PROPERTIES

• Acid pKa: 6.1665835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3817403
• LogD (pH = 7.4): 0.26207757
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.726978 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.228

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%