2-bromo-4-nitro-N-propylaniline

• ChemBase ID: 290477
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: CCCNc1ccc([N+](=O)[O-])cc1Br
• Canonical SMILES: CCCNc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C9H11BrN2O2/c1-2-5-11-9-4-3-7(12(13)14)6-8(9)10/h3-4,6,11H,2,5H2,1H3
• InChIKey: OVOUOGKDIXSQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-N-propylaniline
• IUPAC Traditional name: 2-bromo-4-nitro-N-propylaniline
• Synonyms: 2-Bromo-4-nitro-N-propylaniline

Database IDs

• CAS Number: 1157464-28-2
• PubChem SID: 180676008
• PubChem CID: 43742380

CALCULATED PROPERTIES

• Acid pKa: 15.291005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0340905
• LogD (pH = 7.4): 3.034091
• Log P: 3.034091
• Molar Refractivity: 59.4677 cm^3
• Polarizability: 21.76385 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%