4-(ethoxycarbonyl)-3-nitrobenzoic acid

• ChemBase ID: 292467
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: CCOC(=O)c1c(cc(cc1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H9NO6/c1-2-17-10(14)7-4-3-6(9(12)13)5-8(7)11(15)16/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: VOFZDDBVIFBHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3-nitrobenzoic acid
• Synonyms: 4-(Ethoxycarbonyl)-3-nitrobenzoic acid

Database IDs

• CAS Number: 87424-40-6
• PubChem SID: 180677998
• PubChem CID: 21520753

CALCULATED PROPERTIES

• Acid pKa: 3.0924444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44653314
• LogD (pH = 7.4): -1.5314354
• Log P: 1.9310979
• Molar Refractivity: 56.4086 cm^3
• Polarizability: 20.999586 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%