1-(3-methylphenyl)-3-nitrobenzene

• ChemBase ID: 292144
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=[N+](c1cc(c2cccc(C)c2)ccc1)[O-]
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3
• InChIKey: LCASELMABFFEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952-03-4
• PubChem SID: 180677675
• PubChem CID: 11264336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.073877
• LogD (pH = 7.4): 4.073877
• Log P: 4.073877
• Molar Refractivity: 62.5559 cm^3
• Polarizability: 24.92134 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%