N-(2,4-difluorophenyl)acetamide

• ChemBase ID: 94917
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: Fc1c(ccc(c1)F)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: WOHLPEUHFSHZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)acetamide
• IUPAC Traditional name: acetanilide,2,4-difluoro
• Synonyms: 2',4'-Difluoroacetanilide; N-(2,4-Difluorophenyl)acetamide; 2',4'-Difluoroacetanilide 99%; 2',4'-二氟乙酰苯胺

Database IDs

• CAS Number: 399-36-0
• EC Number: 000-000-0
• MDL Number: MFCD00032502
• Beilstein Number: 2832300
• PubChem SID: 162081571
• PubChem CID: 96093

CALCULATED PROPERTIES

• Acid pKa: 12.197598
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.49636
• LogD (pH = 7.4): 1.4963535
• Log P: 1.4963601
• Molar Refractivity: 41.3538 cm^3
• Polarizability: 14.689849 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123°C; 122-124°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: 98%