1-(4-methoxyphenyl)-3-nitrobenzene

• ChemBase ID: 293944
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=[N+](c1cc(c2ccc(OC)cc2)ccc1)[O-]
• Canonical SMILES: COc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3
• InChIKey: QSDQMICORAGYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-nitrobenzene
• Synonyms: 4'-Methoxy-3-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 53059-31-7
• PubChem SID: 180679475
• PubChem CID: 11138924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.402784
• LogD (pH = 7.4): 3.402784
• Log P: 3.402784
• Molar Refractivity: 63.9779 cm^3
• Polarizability: 25.647234 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%