3-(4-bromophenoxy)-5-nitroaniline

• ChemBase ID: 35121
• Molecular Formular: C12H9BrN2O3
• Molecular Mass: 309.11546
• Monoisotopic Mass: 307.97965416
• SMILES: [N+](=O)(c1cc(cc(c1)N)Oc1ccc(Br)cc1)[O-]
• Canonical SMILES: Nc1cc(Oc2ccc(cc2)Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9BrN2O3/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
• InChIKey: DCZOGZKXROXZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(4-bromophenoxy)-5-nitroaniline
• Synonyms: 3-(4-Bromophenoxy)-5-nitroaniline

Database IDs

• MDL Number: MFCD01103805
• PubChem SID: 160998428
• PubChem CID: 4395478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3533025
• LogD (pH = 7.4): 3.3533432
• Log P: 3.353344
• Molar Refractivity: 71.9467 cm^3
• Polarizability: 26.534948 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false