4-chloro-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 180005
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(=O)c(c(cc[nH]1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cc[nH]c1=O
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-2-7-5(9)4(3)8(10)11/h1-2H,(H,7,9)
• InChIKey: UKIZCTHOMJXNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-chloro-3-nitro-1H-pyridin-2-one
• Synonyms: 4-Chloro-3-nitropyridone; 4-Chloro-2-hydroxy-3-nitropyridine; 4-Chloro-3-nitro-2-pyridone; 4-氯-3-硝基-2-吡啶酮

Database IDs

• CAS Number: 165547-79-5
• EC Number: 000-000-0
• MDL Number: MFCD03093067
• Beilstein Number: 149557
• PubChem SID: 164235915
• PubChem CID: 519282

CALCULATED PROPERTIES

• Acid pKa: 7.4462953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29141968
• LogD (pH = 7.4): 0.05962962
• Log P: 0.2957466
• Molar Refractivity: 38.051 cm^3
• Polarizability: 13.950863 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°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%