4-chloro-N-ethyl-2-nitroaniline

• ChemBase ID: 86658
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: N(c1c(cc(cc1)Cl)[N+](=O)[O-])CC
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3
• InChIKey: PVIUZYZWJNQCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethyl-2-nitroaniline
• IUPAC Traditional name: 4-chloro-N-ethyl-2-nitroaniline
• Synonyms: N-Ethyl-4-chloro-2-nitroaniline

Database IDs

• MDL Number: MFCD00024323
• PubChem SID: 162073774
• PubChem CID: 97006

CALCULATED PROPERTIES

• Acid pKa: 13.744402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9968607
• LogD (pH = 7.4): 2.9968607
• Log P: 2.9968607
• Molar Refractivity: 53.1299 cm^3
• Polarizability: 18.94235 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant