N-(2,5-dichlorophenyl)-3-oxobutanamide

• ChemBase ID: 295410
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: CC(=O)CC(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: CC(=O)CC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)
• InChIKey: HLMZZYYGOKOOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dichlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2,5-dichlorophenyl)-3-oxobutanamide
• Synonyms: 2',5'-Dichloroacetoacetanilide; 2',5'-二氯乙酰乙酰苯胺

Database IDs

• CAS Number: 2044-72-6
• EC Number: 218-060-3
• MDL Number: MFCD00018520
• PubChem SID: 180680941
• PubChem CID: 74890

CALCULATED PROPERTIES

• Acid pKa: 10.392484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.640894
• LogD (pH = 7.4): 2.6404583
• Log P: 2.6408994
• Molar Refractivity: 60.4258 cm^3
• Polarizability: 22.806717 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• 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%