2-(ethoxycarbonyl)-6-nitrobenzoic acid

• ChemBase ID: 294237
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: O=C(O)c1c([N+](=O)[O-])cccc1C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)O)C(=O)OCC
• InChI: InChI=1S/C10H9NO6/c1-2-17-10(14)6-4-3-5-7(11(15)16)8(6)9(12)13/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: SZAOZGFHEAVFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-6-nitrobenzoic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-6-nitrobenzoic acid
• Synonyms: 2-(Ethoxycarbonyl)-6-nitrobenzoic acid

Database IDs

• CAS Number: 16533-45-2
• MDL Number: MFCD01365751
• PubChem SID: 180679768
• PubChem CID: 12018928

CALCULATED PROPERTIES

• Molar Refractivity: 56.4086 cm^3
• Polarizability: 21.001854 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 0.66349965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5774708
• LogD (pH = 7.4): -1.5981003
• Log P: 1.9310979

PROPERTIES

Product Information

• Purity: 95+%; 97%