2-chloro-N-[3-(difluoromethoxy)phenyl]acetamide

• ChemBase ID: 113156
• Molecular Formular: C9H8ClF2NO2
• Molecular Mass: 235.6151264
• Monoisotopic Mass: 235.02116262
• SMILES: C(Oc1cc(NC(=O)CCl)ccc1)(F)F
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)OC(F)F
• InChI: InChI=1S/C9H8ClF2NO2/c10-5-8(14)13-6-2-1-3-7(4-6)15-9(11)12/h1-4,9H,5H2,(H,13,14)
• InChIKey: FDATWJDNFGBXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(difluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(difluoromethoxy)phenyl]acetamide
• Synonyms: 2-chloro-N-[3-(difluoromethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD01124483
• PubChem SID: 162097708
• PubChem CID: 1537082

CALCULATED PROPERTIES

• Acid pKa: 13.087328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.517387
• LogD (pH = 7.4): 2.5173862
• Log P: 2.517387
• Molar Refractivity: 52.1463 cm^3
• Polarizability: 19.256756 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.23192

Product Information

• Purity: 95+%