2-chloro-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 31118
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: c1(c(NC(=O)CCl)cccc1F)C
• Canonical SMILES: Cc1c(NC(=O)CCl)cccc1F
• InChI: InChI=1S/C9H9ClFNO/c1-6-7(11)3-2-4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: PUPSLKVJMLPHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(3-fluoro-2-methylphenyl)acetamide; 2-Chloro-N-(3-fluoro-2-methyl-phenyl)-acetamide

Database IDs

• CAS Number: 347196-12-7
• MDL Number: MFCD04086619
• PubChem SID: 160994425
• PubChem CID: 954249

CALCULATED PROPERTIES

• Acid pKa: 13.161819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4044232
• LogD (pH = 7.4): 2.4044225
• Log P: 2.4044232
• Molar Refractivity: 50.9318 cm^3
• Polarizability: 18.547073 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