2-acetamido-6-fluorobenzoic acid

• ChemBase ID: 275072
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(c(NC(=O)C)cccc1F)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1C(=O)O)F
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: IWTHKNXLQDASPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-6-fluorobenzoic acid
• IUPAC Traditional name: 2-acetamido-6-fluorobenzoic acid
• Synonyms: 2-acetamido-6-fluorobenzoic acid

Database IDs

• MDL Number: MFCD00275718
• PubChem SID: 164330982
• PubChem CID: 2798306

CALCULATED PROPERTIES

• Acid pKa: 2.7940896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98477983
• LogD (pH = 7.4): -1.8332641
• Log P: 1.661241
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.360445 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%