N-ethyl-4-nitroaniline hydrochloride

• ChemBase ID: 45266
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: [N+](=O)(c1ccc(NCC)cc1)[O-].Cl
• Canonical SMILES: CCNc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-2-9-7-3-5-8(6-4-7)10(11)12;/h3-6,9H,2H2,1H3;1H
• InChIKey: OTVDILMFUMAOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-nitroaniline hydrochloride
• IUPAC Traditional name: N-ethyl-4-nitrobenzenamine hydrochloride
• Synonyms: N-Ethyl-4-nitroaniline hydrochloride

Database IDs

• MDL Number: MFCD12195848
• PubChem SID: 162050029
• PubChem CID: 18318609

CALCULATED PROPERTIES

• Acid pKa: 18.553204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7428085
• LogD (pH = 7.4): 1.742816
• Log P: 1.7428161
• Molar Refractivity: 48.3251 cm^3
• Polarizability: 17.02234 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false