4-(carboxymethyl)-3-nitrobenzoic acid

• ChemBase ID: 90247
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)O)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H7NO6/c11-8(12)4-5-1-2-6(9(13)14)3-7(5)10(15)16/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: IKQGHWIOQHURNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxymethyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(carboxymethyl)-3-nitrobenzoic acid
• Synonyms: 4-Carboxy-3-nitrophenylacetic acid; 4-(Carboxymethyl)-3-nitrobenzoic acid

Database IDs

• CAS Number: 444667-11-2
• PubChem SID: 162077084
• PubChem CID: 7213316

CALCULATED PROPERTIES

• Acid pKa: 2.6590977
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3279605
• LogD (pH = 7.4): -5.603207
• Log P: 1.2085612
• Molar Refractivity: 51.9465 cm^3
• Polarizability: 18.984392 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226°C

Safety Information

• Storage Warning: Irritant