2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

• ChemBase ID: 251274
• Molecular Formular: C9H7Cl2F2NO2
• Molecular Mass: 270.0601864
• Monoisotopic Mass: 268.98219027
• SMILES: c1(c(cc(NC(=O)CCl)cc1)Cl)OC(F)F
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)OC(F)F
• InChI: InChI=1S/C9H7Cl2F2NO2/c10-4-8(15)14-5-1-2-7(6(11)3-5)16-9(12)13/h1-3,9H,4H2,(H,14,15)
• InChIKey: WWDMFMODJDSMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
• Synonyms: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD04969810
• PubChem SID: 164307184
• PubChem CID: 4885557

CALCULATED PROPERTIES

• Acid pKa: 13.52454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1214316
• LogD (pH = 7.4): 3.1214314
• Log P: 3.1214316
• Molar Refractivity: 56.9511 cm^3
• Polarizability: 21.268816 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75°C
• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%