4-(3-nitrophenoxy)benzonitrile

• ChemBase ID: 236449
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: [N+](=O)(c1cc(Oc2ccc(C#N)cc2)ccc1)[O-]
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O3/c14-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)15(16)17/h1-8H
• InChIKey: JAFQJTOXYUBTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenoxy)benzonitrile
• IUPAC Traditional name: 4-(3-nitrophenoxy)benzonitrile
• Synonyms: 4-(3-nitrophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD13208445
• PubChem SID: 164292359
• PubChem CID: 12207689

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: 24.353617 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%