2-(carboxymethyl)-4-nitrobenzoic acid

• ChemBase ID: 806289
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: c1(C(=O)O)c(cc(cc1)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: CKXXWBQEZGLFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-4-nitrobenzoic acid
• IUPAC Traditional name: 2-(carboxymethyl)-4-nitrobenzoic acid
• Synonyms: 2-(CARBOXYMETHYL)-4-NITROBENZOIC ACID

Database IDs

• CAS Number: 3898-66-6

CALCULATED PROPERTIES

• Acid pKa: 2.6428308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7096395
• LogD (pH = 7.4): -5.728745
• Log P: 1.2085612
• Molar Refractivity: 50.9423 cm^3
• Polarizability: 18.984787 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%