2-nitro-4-propylaniline

• ChemBase ID: 74224
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: [N+](=O)(c1c(ccc(c1)CCC)N)[O-]
• Canonical SMILES: CCCc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H12N2O2/c1-2-3-7-4-5-8(10)9(6-7)11(12)13/h4-6H,2-3,10H2,1H3
• InChIKey: UACSJWZBISFLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-propylaniline
• IUPAC Traditional name: 2-nitro-4-propylaniline
• Synonyms: 2-Nitro-4-propylaniline

Database IDs

• MDL Number: MFCD00833401
• PubChem SID: 162039143
• PubChem CID: 2737085

CALCULATED PROPERTIES

• Acid pKa: 16.373463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1368604
• LogD (pH = 7.4): 3.1368628
• Log P: 3.1368628
• Molar Refractivity: 52.3263 cm^3
• Polarizability: 18.784107 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C/0.5mm

Safety Information

• Storage Warning: Irritant