2-chloro-N-(3-chloro-4-fluorophenyl)acetamide

• ChemBase ID: 26962
• Molecular Formular: C8H6Cl2FNO
• Molecular Mass: 222.0437432
• Monoisotopic Mass: 220.9810474
• SMILES: c1(cc(NC(=O)CCl)ccc1F)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-5-1-2-7(11)6(10)3-5/h1-3H,4H2,(H,12,13)
• InChIKey: DJPAQYXQRCWKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-fluorophenyl)acetamide
• Synonyms: 2-Chloro-N-(3-chloro-4-fluorophenyl)acetamide; 2,3'-Dichloro-4'-fluoroacetanilide; 3-Chloro-N-(chloroacetyl)-4-fluoroaniline 97%

Database IDs

• CAS Number: 96980-64-2
• MDL Number: MFCD00084938
• PubChem SID: 160990269
• PubChem CID: 735849

CALCULATED PROPERTIES

• Acid pKa: 13.425052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4950466
• LogD (pH = 7.4): 2.4950461
• Log P: 2.4950466
• Molar Refractivity: 50.6954 cm^3
• Polarizability: 18.790487 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 98-101°C
• Partition Coefficient: 2.405

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%