2-chloro-N-(4-chloro-2-fluorophenyl)acetamide

• ChemBase ID: 27025
• Molecular Formular: C8H6Cl2FNO
• Molecular Mass: 222.0437432
• Monoisotopic Mass: 220.9810474
• SMILES: N(c1c(cc(cc1)Cl)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
• InChIKey: XTYTUPVHQHMXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-2-fluorophenyl)acetamide
• Synonyms: 2-Chloro-N-(4-chloro-2-fluorophenyl)acetamide

Database IDs

• CAS Number: 380345-39-1
• MDL Number: MFCD02725316
• PubChem SID: 160990332
• PubChem CID: 2266368

CALCULATED PROPERTIES

• Acid pKa: 11.5314245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950461
• LogD (pH = 7.4): 2.495016
• Log P: 2.4950466
• Molar Refractivity: 50.6954 cm^3
• Polarizability: 18.765812 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false