5-acetamido-2-nitrobenzoic acid

• ChemBase ID: 73313
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: OC(=O)c1c(ccc(c1)NC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
• InChIKey: ZSHFMOUMOUOGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-nitrobenzoic acid
• IUPAC Traditional name: 5-acetamido-2-nitrobenzoic acid
• Synonyms: 5-Acetamido-2-nitrobenzoic acid; 5-Acetamido-2-nitrobenzoic acid; 5-(acetylamino)-2-nitrobenzoic acid; 5-乙酰胺基-2-硝基苯酸

Database IDs

• CAS Number: 4368-83-6
• EC Number: 224-461-4
• MDL Number: MFCD00035889
• PubChem SID: 162038233
• PubChem CID: 78076

CALCULATED PROPERTIES

• Acid pKa: 1.4845867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.598237
• LogD (pH = 7.4): -2.7191634
• Log P: 0.8085233
• Molar Refractivity: 54.4977 cm^3
• Polarizability: 19.60639 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%; 98%