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

• ChemBase ID: 10251
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: N(c1c(F)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-4-2-1-3-6(7)10/h1-4H,5H2,(H,11,12)
• InChIKey: YHJYFDQKFJQLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-fluorophenyl)acetamide
• Synonyms: 2-Chloro-2'-fluoroacetanilide; N-(Chloroacetyl)-2-fluoroaniline; 2-Chloro-N-(2-fluorophenyl)acetamide

Database IDs

• CAS Number: 347-66-0
• MDL Number: MFCD00730970
• PubChem SID: 160973558
• PubChem CID: 1522874

CALCULATED PROPERTIES

• Acid pKa: 11.540376
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8910016
• LogD (pH = 7.4): 1.890972
• Log P: 1.8910019
• Molar Refractivity: 45.8906 cm^3
• Polarizability: 16.798939 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 97%