2-(4-nitrophenyl)-2-oxoacetic acid

• ChemBase ID: 81948
• Molecular Formular: C8H5NO5
• Molecular Mass: 195.129
• Monoisotopic Mass: 195.01677227
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)C(=O)O)[O-]
• Canonical SMILES: OC(=O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4H,(H,11,12)
• InChIKey: RREPYIWLDJQENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-2-oxoacetic acid
• IUPAC Traditional name: (4-nitrophenyl)(oxo)acetic acid
• Synonyms: 2-(4-nitrophenyl)-2-oxoacetic acid; 4-Nitrobenzoylformic acid; 4-Nitrophenylglyoxylic acid; 4-硝基苯乙醛酸

Database IDs

• CAS Number: 14922-36-2
• MDL Number: MFCD00051744
• Beilstein Number: 1213023
• PubChem SID: 162069067
• PubChem CID: 151940

CALCULATED PROPERTIES

• Acid pKa: 1.7889336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8802149
• LogD (pH = 7.4): -2.0954292
• Log P: 1.4304717
• Molar Refractivity: 44.5762 cm^3
• Polarizability: 16.637438 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-113°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: 98+%