4-bromo-2-nitro-N-(propan-2-yl)aniline

• ChemBase ID: 275248
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: c1([N+](=O)[O-])c(NC(C)C)ccc(c1)Br
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])Br)C
• InChI: InChI=1S/C9H11BrN2O2/c1-6(2)11-8-4-3-7(10)5-9(8)12(13)14/h3-6,11H,1-2H3
• InChIKey: QKZASAQBZATLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-N-isopropyl-2-nitroaniline
• Synonyms: 4-bromo-2-nitro-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD03407977
• PubChem SID: 164331158
• PubChem CID: 2759489

CALCULATED PROPERTIES

• Acid pKa: 13.227951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5781438
• LogD (pH = 7.4): 3.5781438
• Log P: 3.5781438
• Molar Refractivity: 60.3667 cm^3
• Polarizability: 21.761772 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.989

Product Information

• Purity: 95%