1-methyl-4-[1-(4-methylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene

• ChemBase ID: 111730
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: Cc1ccc(cc1)/N=[N+](\[O-])/c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)/N=[N+](/c1ccc(cc1)C)\[O-]
• InChI: InChI=1S/C14H14N2O/c1-11-3-7-13(8-4-11)15-16(17)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: SDCOJRCIBWCATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(4-methylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene
• IUPAC Traditional name: 1-methyl-4-[1-(4-methylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene
• Synonyms: p-AZOTOLUENE

Database IDs

• CAS Number: 955-98-6
• PubChem SID: 162096741
• PubChem CID: 93567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9369855
• LogD (pH = 7.4): 3.9369855
• Log P: 3.9369855
• Molar Refractivity: 71.2065 cm^3
• Polarizability: 25.565498 Å^3
• Polar Surface Area: 41.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220606

MP Biomedicals Rare Chemical collection