3,5-dichloro-1,2-dihydropyridin-2-one

• ChemBase ID: 302080
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: c1c(c[nH]c(=O)c1Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
• InChIKey: ZICOPWJJZSJEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3,5-dichloro-1H-pyridin-2-one
• Synonyms: 3,5-Dichloro-2-hydroxypyridine; 3,5-Dichloro-2-pyridone; 3,5-二氯-2-吡啶酮

Database IDs

• CAS Number: 5437-33-2
• EC Number: 226-609-3
• MDL Number: MFCD00015401
• Beilstein Number: 1524971

CALCULATED PROPERTIES

• Acid pKa: 8.693197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1859975
• LogD (pH = 7.4): 1.1671926
• Log P: 1.186244
• Molar Refractivity: 37.5528 cm^3
• Polarizability: 13.765273 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182°C

Safety Information

• RTECS: UV1146300
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98+%