N-(2,4-difluorophenyl)-N-methylacetamide

• ChemBase ID: 96847
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: N(c1c(cc(cc1)F)F)(C(=O)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)N(C(=O)C)C
• InChI: InChI=1S/C9H9F2NO/c1-6(13)12(2)9-4-3-7(10)5-8(9)11/h3-5H,1-2H3
• InChIKey: XWGIBKPPTIGDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-N-methylacetamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-N-methylacetamide
• Synonyms: N-(2,4-Difluorophenyl)-N-methylacetamide; 2',4'-Difluoro-N-methylacetanilide; 2',4'-Difluoro-N-methylacetanilide 97%; 2',4'-二氟-正-甲基乙酰苯胺

Database IDs

• CAS Number: 238403-47-9
• MDL Number: MFCD01567301
• PubChem SID: 162083492
• PubChem CID: 2737628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3604261
• LogD (pH = 7.4): 1.3604261
• Log P: 1.3604261
• Molar Refractivity: 44.4697 cm^3
• Polarizability: 16.498287 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C; 89-91°C

Safety Information

• Storage Warning: Irritant
• 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: 97%