2-chloro-N-[4-(difluoromethoxy)phenyl]acetamide

• ChemBase ID: 17336
• Molecular Formular: C9H8ClF2NO2
• Molecular Mass: 235.6151264
• Monoisotopic Mass: 235.02116262
• SMILES: c1(ccc(cc1)OC(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C9H8ClF2NO2/c10-5-8(14)13-6-1-3-7(4-2-6)15-9(11)12/h1-4,9H,5H2,(H,13,14)
• InChIKey: FGCAKXOYJFUOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(difluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(difluoromethoxy)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-difluoromethoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03988753
• PubChem SID: 160980643
• PubChem CID: 2060459

CALCULATED PROPERTIES

• Acid pKa: 13.806977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.517387
• LogD (pH = 7.4): 2.517387
• Log P: 2.517387
• Molar Refractivity: 52.1463 cm^3
• Polarizability: 19.256142 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false