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

• ChemBase ID: 99197
• Molecular Formular: C8H7ClFNO
• Molecular Mass: 187.5986832
• Monoisotopic Mass: 187.02001975
• SMILES: Clc1c(ccc(c1)F)CC(=O)N
• Canonical SMILES: NC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H7ClFNO/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H2,11,12)
• InChIKey: KKNGNQGKYUBBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)acetamide
• Synonyms: 2-(2-Chloro-4-fluorophenyl)acetamide 97%

Database IDs

• CAS Number: 306937-35-9
• MDL Number: MFCD02180958
• PubChem SID: 162085487
• PubChem CID: 2773716

CALCULATED PROPERTIES

• Log P: 1.550798
• Molar Refractivity: 44.209 cm^3
• Polarizability: 16.854736 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.624132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.550798
• LogD (pH = 7.4): 1.5507983

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Harmful/Irritant