N-(3,4-difluorophenyl)acetamide

• ChemBase ID: 100952
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: N(c1cc(c(cc1)F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H7F2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: PSXXZHPJADTUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)acetamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)acetamide
• Synonyms: 3',4'-Difluoroacetanilide

Database IDs

• MDL Number: MFCD00017903
• PubChem SID: 162087083
• PubChem CID: 223109

CALCULATED PROPERTIES

• Acid pKa: 14.0476
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4963601
• LogD (pH = 7.4): 1.49636
• Log P: 1.4963601
• Molar Refractivity: 41.3538 cm^3
• Polarizability: 14.687304 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant