3-carbamoyl-5-nitrobenzoic acid

• ChemBase ID: 296140
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: c1c(cc(cc1C(=O)O)[N+](=O)[O-])C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1)C(=O)O)C(=O)N
• InChI: InChI=1S/C8H6N2O5/c9-7(11)4-1-5(8(12)13)3-6(2-4)10(14)15/h1-3H,(H2,9,11)(H,12,13)
• InChIKey: BDXFKMQTIGVLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-5-nitrobenzoic acid
• IUPAC Traditional name: 3-carbamoyl-5-nitrobenzoic acid
• Synonyms: 3-Carboxy-5-nitrobenzamide; 5-Nitroisophthalamic acid; 3-Aminocarbonyl-5-nitrobenzoic acid; 3-氨基羰基-5-硝基苯甲酸

Database IDs

• CAS Number: 90196-48-8
• EC Number: None
• MDL Number: MFCD00127687
• PubChem SID: 180681671
• PubChem CID: 22749366

CALCULATED PROPERTIES

• Acid pKa: 3.2797666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7806365
• LogD (pH = 7.4): -3.008864
• Log P: 0.4214532
• Molar Refractivity: 48.7131 cm^3
• Polarizability: 17.613552 Å^3
• Polar Surface Area: 123.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-242°C

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: 97%