[(4-nitrophenyl)carbamoyl]formic acid

• ChemBase ID: 7929
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: c1c(ccc(c1)NC(=O)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)
• InChIKey: ZEJKSYPGUAUQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)carbamoyl]formic acid
• IUPAC Traditional name: 4-nitrophenyloxamic acid
• Synonyms: 4-Nitrophenyloxamic acid; 4-Nitrophenyloxamic acid; 4-硝基苯基肟酸

Database IDs

• CAS Number: 103-94-6
• EC Number: 203-160-1
• MDL Number: MFCD00014709
• Beilstein Number: 2809447
• PubChem SID: 160971236
• PubChem CID: 7686

CALCULATED PROPERTIES

• Acid pKa: 1.8165362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1980226
• LogD (pH = 7.4): -2.415322
• Log P: 1.1105345
• Molar Refractivity: 49.0364 cm^3
• Polarizability: 17.82224 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-205°C; 205°C dec.

Safety Information

• Storage Warning: IRRITANT
• RTECS: RP3377000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 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: 96%; 98%