4-bromo-2-nitro-6-(propan-2-yl)aniline

• ChemBase ID: 244449
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)Br)C(C)C)N
• Canonical SMILES: Brc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H11BrN2O2/c1-5(2)7-3-6(10)4-8(9(7)11)12(13)14/h3-5H,11H2,1-2H3
• InChIKey: PLQCPZLZGMHBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitro-6-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-2-isopropyl-6-nitroaniline
• Synonyms: 4-bromo-2-nitro-6-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD22628532
• PubChem SID: 164300359
• PubChem CID: 71757508

CALCULATED PROPERTIES

• Acid pKa: 15.283843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7480655
• LogD (pH = 7.4): 3.7480657
• Log P: 3.7480657
• Molar Refractivity: 59.8967 cm^3
• Polarizability: 21.692144 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.886

Product Information

• Purity: 95%