4-carbamoyl-3-nitrobenzoic acid

• ChemBase ID: 296022
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: NC(=O)c1c(cc(C(=O)O)cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)
• InChIKey: LKPGLAHLFCDSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3-nitrobenzoic acid
• IUPAC Traditional name: 4-carbamoyl-3-nitrobenzoic acid
• Synonyms: 4-Carboxy-2-nitrobenzamide; 3-Nitroterephthalamic acid; 4-Aminocarbonyl-3-nitrobenzoic acid; 2-硝基-4-羧基苯甲酰胺

Database IDs

• CAS Number: 87594-59-0
• MDL Number: MFCD04039778
• PubChem SID: 180681553
• PubChem CID: 7016425

CALCULATED PROPERTIES

• Acid pKa: 3.2392957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8188485
• LogD (pH = 7.4): -3.0167947
• Log P: 0.4214532
• Molar Refractivity: 48.7131 cm^3
• Polarizability: 17.617456 Å^3
• Polar Surface Area: 123.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%