1-(3-methoxyphenyl)-3-nitrobenzene

• ChemBase ID: 290240
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=[N+](c1cc(c2cccc(OC)c2)ccc1)[O-]
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3
• InChIKey: ILPDMCFOTCDUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128923-93-3
• PubChem SID: 180675771
• PubChem CID: 14784156

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: 25.650053 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%