N-(2-bromo-5-fluoro-4-methylphenyl)acetamide

• ChemBase ID: 99616
• Molecular Formular: C9H9BrFNO
• Molecular Mass: 246.0762632
• Monoisotopic Mass: 244.98515413
• SMILES: N(c1c(cc(c(c1)F)C)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1Br)C
• InChI: InChI=1S/C9H9BrFNO/c1-5-3-7(10)9(4-8(5)11)12-6(2)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: CDZJGINMADFXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-fluoro-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-5-fluoro-4-methylphenyl)acetamide
• Synonyms: 2'-Bromo-5'-fluoro-4'-methylacetanilide 98%

Database IDs

• CAS Number: 202865-76-7
• MDL Number: MFCD00142708
• PubChem SID: 162085879
• PubChem CID: 2773376

CALCULATED PROPERTIES

• Acid pKa: 12.976021
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.635832
• LogD (pH = 7.4): 2.635831
• Log P: 2.635832
• Molar Refractivity: 53.8014 cm^3
• Polarizability: 19.62031 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant