3,5-dichloro-1,4-dihydropyridin-4-one

• ChemBase ID: 13741
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: O=c1c(c[nH]cc1Cl)Cl
• Canonical SMILES: Clc1c[nH]cc(c1=O)Cl
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
• InChIKey: YKCQWIYRLMNGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dichloro-1H-pyridin-4-one
• Synonyms: 3,5-Dichloro-1,4-dihydro-4-oxopyridine; 3,5-Dichloropyridin-4(1H)-one; 3,5-Dichloro-4-hydroxypyridine; 3,5-Dichloro-4-hydroxypyridine; 3,5-Dichloro-4-pyridone; 3,5-二氯-4-吡啶酮

Database IDs

• CAS Number: 17228-70-5
• EC Number: 241-267-5
• MDL Number: MFCD00051673
• Beilstein Number: 1524978
• PubChem SID: 160977048
• PubChem CID: 87011

CALCULATED PROPERTIES

• Acid pKa: 12.14648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5953228
• LogD (pH = 7.4): 1.5953156
• Log P: 1.595323
• Molar Refractivity: 37.199 cm^3
• Polarizability: 13.771485 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320-325°C; 320-325°C; 325°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%