3-(2-nitrophenyl)-2-oxopropanoic acid

• ChemBase ID: 110808
• Molecular Formular: C9H7NO5
• Molecular Mass: 209.15558
• Monoisotopic Mass: 209.03242233
• SMILES: OC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
• InChIKey: CGCWRLDEYHZQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(2-nitrophenyl)-2-oxopropanoic acid
• Synonyms: 2-Nitrophenylpyruvic acid; o-NITROPHENYLPYRUVIC ACID; 2-硝基苯基丙酮酸

Database IDs

• CAS Number: 5461-32-5
• EC Number: 226-746-9
• MDL Number: MFCD00007191
• PubChem SID: 24897557; 162103219
• PubChem CID: 79583

CALCULATED PROPERTIES

• Acid pKa: 2.1555512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2864126
• LogD (pH = 7.4): -1.6809896
• Log P: 1.8401979
• Molar Refractivity: 50.0363 cm^3
• Polarizability: 18.46799 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: O2NC6H4CH2COCO2H

DETAILS

Sigma Aldrich - N22401

Packaging
5 g in glass bottle