2-(4-nitrophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66237
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: C(=O)(C=O)c1ccc(cc1)[N+](=O)[O-].O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)[N+](=O)[O-].O
• InChI: InChI=1S/C8H5NO4.H2O/c10-5-8(11)6-1-3-7(4-2-6)9(12)13;/h1-5H;1H2
• InChIKey: JBEYLWJLXTYLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-nitrophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: (4-Nitrophenyl)(oxo)acetaldehyde hydrate; 4-(Oxoacetyl)nitrobenzene hydrate; 4-Nitrophenylglyoxal hydrate 95%; 4-Nitrophenylglyoxal hydrate; 4-Nitrophenylglyoxal hydrate

Database IDs

• CAS Number: 4974-57-6; 4996-22-9
• MDL Number: MFCD07776822
• PubChem SID: 162031976
• PubChem CID: 12329347

CALCULATED PROPERTIES

• Acid pKa: 13.784415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5605482
• LogD (pH = 7.4): 1.5605481
• Log P: 1.5605482
• Molar Refractivity: 43.6376 cm^3
• Polarizability: 16.104807 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%