4-ethyl-3-nitroaniline

• ChemBase ID: 255145
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1cc(N)ccc1CC)[O-]
• Canonical SMILES: CCc1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O2/c1-2-6-3-4-7(9)5-8(6)10(11)12/h3-5H,2,9H2,1H3
• InChIKey: OUVUXCBBKYHSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-nitroaniline
• IUPAC Traditional name: 4-ethyl-3-nitroaniline
• Synonyms: 4-ethyl-3-nitroaniline

Database IDs

• MDL Number: MFCD09971452
• PubChem SID: 164311055
• PubChem CID: 22708680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0414689
• LogD (pH = 7.4): 2.0422838
• Log P: 2.042294
• Molar Refractivity: 47.7253 cm^3
• Polarizability: 16.949753 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%