4,5-diethoxy-2-nitroaniline

• ChemBase ID: 249692
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)OCC)OCC
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1OCC)N
• InChI: InChI=1S/C10H14N2O4/c1-3-15-9-5-7(11)8(12(13)14)6-10(9)16-4-2/h5-6H,3-4,11H2,1-2H3
• InChIKey: FIHGCFPYSBKOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethoxy-2-nitroaniline
• IUPAC Traditional name: 4,5-diethoxy-2-nitroaniline
• Synonyms: 4,5-diethoxy-2-nitroaniline

Database IDs

• CAS Number: 113475-65-3
• MDL Number: MFCD02103697
• PubChem SID: 164305602
• PubChem CID: 5143949

CALCULATED PROPERTIES

• Acid pKa: 16.22218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1325753
• LogD (pH = 7.4): 2.1325774
• Log P: 2.1325774
• Molar Refractivity: 60.5067 cm^3
• Polarizability: 22.119427 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114°C
• Hydrophobicity(logP): 2.559

Product Information

• Purity: 95%