2-nitro-4-(propan-2-yl)aniline

• ChemBase ID: 74134
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: Nc1c(cc(cc1)C(C)C)[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(c(c1)[N+](=O)[O-])N)C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)7-3-4-8(10)9(5-7)11(12)13/h3-6H,10H2,1-2H3
• InChIKey: SBXKBHDWJBOCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(propan-2-yl)aniline
• IUPAC Traditional name: 4-isopropyl-2-nitroaniline
• Synonyms: 4-Isopropyl-2-nitroaniline

Database IDs

• MDL Number: MFCD00092920
• PubChem SID: 162039053
• PubChem CID: 2736696

CALCULATED PROPERTIES

• Acid pKa: 16.324892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.979311
• LogD (pH = 7.4): 2.9793131
• Log P: 2.9793131
• Molar Refractivity: 52.2739 cm^3
• Polarizability: 18.783476 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144°C/0.4mm

Safety Information

• Storage Warning: Toxic