2-(3-methyl-4-nitrophenyl)aniline

• ChemBase ID: 811042
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: Nc1ccccc1c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: Nc1ccccc1c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O2/c1-9-8-10(6-7-13(9)15(16)17)11-4-2-3-5-12(11)14/h2-8H,14H2,1H3
• InChIKey: KYFIROOYVYYUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenyl)aniline
• IUPAC Traditional name: 2-(3-methyl-4-nitrophenyl)aniline
• Synonyms: 3'-METHYL-4'-NITRO-BIPHENYL-2-YLAMINE

Database IDs

• CAS Number: 885280-87-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2401175
• LogD (pH = 7.4): 3.2448895
• Log P: 3.2449508
• Molar Refractivity: 67.2563 cm^3
• Polarizability: 26.045881 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%