2-chloro-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase ID: 234522
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: N(c1c(cc(cc1)C)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C9H9ClFNO/c1-6-2-3-8(7(11)4-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: IBKBFGVIPJJEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(2-fluoro-4-methylphenyl)acetamide

Database IDs

• CAS Number: 366-45-0
• MDL Number: MFCD06356481
• PubChem SID: 164290432
• PubChem CID: 2497550

CALCULATED PROPERTIES

• Acid pKa: 11.678175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.404423
• LogD (pH = 7.4): 2.4044015
• Log P: 2.4044232
• Molar Refractivity: 50.9318 cm^3
• Polarizability: 18.54548 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%