5-nitro-2-phenoxybenzonitrile

• ChemBase ID: 34202
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Oc1ccccc1)C#N
• Canonical SMILES: N#Cc1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
• InChIKey: FRGNJGLFPJYGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-phenoxybenzonitrile
• IUPAC Traditional name: 5-nitro-2-phenoxybenzonitrile
• Synonyms: 5-Nitro-2-phenoxybenzonitrile

Database IDs

• CAS Number: 63707-35-7
• MDL Number: MFCD04491072
• PubChem SID: 160997509
• PubChem CID: 514846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2696133
• LogD (pH = 7.4): 3.2696133
• Log P: 3.2696133
• Molar Refractivity: 65.3451 cm^3
• Polarizability: 24.356535 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false