4-(2-nitrophenoxy)benzonitrile

• ChemBase ID: 292123
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: N#Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O3/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H
• InChIKey: AKLSEFOAGVCQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenoxy)benzonitrile
• IUPAC Traditional name: 4-(2-nitrophenoxy)benzonitrile
• Synonyms: 4-(2-Nitrophenoxy)benzonitrile

Database IDs

• CAS Number: 113344-23-3
• MDL Number: MFCD13238613
• PubChem SID: 180677654
• PubChem CID: 9213435

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: 64.3409 cm^3
• Polarizability: 24.356272 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%