1-(4-methylphenyl)-4-nitrobenzene

• ChemBase ID: 293946
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=[N+](c1ccc(c2ccc(C)cc2)cc1)[O-]
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3
• InChIKey: XAIDWOFGGNDTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(4-methylphenyl)-4-nitrobenzene
• Synonyms: 4-Methyl-4'-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 2143-88-6
• PubChem SID: 180679477
• PubChem CID: 9813171

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: 24.921013 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%