5-nitro-2-propoxyaniline

• ChemBase ID: 125502
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [O-][N+](=O)c1ccc(OCCC)c(c1)N
• Canonical SMILES: CCCOc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
• InChIKey: RXQCEGOUSFBKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-propoxyaniline
• IUPAC Traditional name: 5-nitro-2-propoxyaniline
• Synonyms: 5-Nitro-2-propoxyaniline

Database IDs

• CAS Number: 553-79-7
• PubChem SID: 162219852
• PubChem CID: 11118
• CHEMBL: 322314
• Chemspider ID: 10647
• Wikipedia Title: 5-Nitro-2-propoxyaniline

CALCULATED PROPERTIES

• Acid pKa: 19.680746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8057262
• LogD (pH = 7.4): 1.8059602
• Log P: 1.8059632
• Molar Refractivity: 53.8189 cm^3
• Polarizability: 19.568247 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 °C