4-bromo-2-nitro-5-propoxy-N-propylaniline

• ChemBase ID: 290496
• Molecular Formular: C12H17BrN2O3
• Molecular Mass: 317.17898
• Monoisotopic Mass: 316.04225441
• SMILES: CCCNc1cc(OCCC)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: CCCNc1cc(OCCC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C12H17BrN2O3/c1-3-5-14-10-8-12(18-6-4-2)9(13)7-11(10)15(16)17/h7-8,14H,3-6H2,1-2H3
• InChIKey: NOBNVOVIEYJIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-5-propoxy-N-propylaniline
• IUPAC Traditional name: 4-bromo-2-nitro-5-propoxy-N-propylaniline
• Synonyms: 4-Bromo-2-nitro-5-propoxy-N-propylaniline

Database IDs

• CAS Number: 1311197-83-7
• PubChem SID: 180676027
• PubChem CID: 54759065

CALCULATED PROPERTIES

• Acid pKa: 12.385084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4057503
• LogD (pH = 7.4): 4.4057503
• Log P: 4.4057503
• Molar Refractivity: 75.2035 cm^3
• Polarizability: 27.951017 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%