2-chloro-N-(5-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 44190
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: c1(NC(=O)CCl)cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCl)F
• InChI: InChI=1S/C9H9ClFNO/c1-6-2-3-7(11)4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: YQBGDNLIMVVOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-Chloro-N-(5-fluoro-2-methylphenyl)acetamide; N-(Chloroacetyl)-5-fluoro-2-methylaniline

Database IDs

• CAS Number: 85817-59-0
• MDL Number: MFCD03788386
• PubChem SID: 162048953
• PubChem CID: 735852

CALCULATED PROPERTIES

• Acid pKa: 13.072173
• 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: 18.545471 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%