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

• ChemBase ID: 42661
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: c1(c(NC(=O)C)cccc1F)C
• Canonical SMILES: Cc1c(NC(=O)C)cccc1F
• InChI: InChI=1S/C9H10FNO/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: DRWDVKWDDZYKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: N-(3-fluoro-2-methylphenyl)acetamide
• Synonyms: N-(3-Fluoro-2-methylphenyl)acetamide

Database IDs

• CAS Number: 322-33-8
• MDL Number: MFCD03787362
• PubChem SID: 162047424
• PubChem CID: 1489284

CALCULATED PROPERTIES

• Acid pKa: 13.9770355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8670795
• LogD (pH = 7.4): 1.8670794
• Log P: 1.8670795
• Molar Refractivity: 46.1786 cm^3
• Polarizability: 16.654482 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 133 °C; 132-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%