2-acetamido-5-fluorobenzoic acid

• ChemBase ID: 7879
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(ccc(c(c1)C(=O)O)NC(=O)C)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: QNHDURZULPJHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-5-fluorobenzoic acid
• IUPAC Traditional name: 2-acetamido-5-fluorobenzoic acid
• Synonyms: 2-Acetamido-5-fluorobenzoic acid; N-Acetyl-5-fluoroanthranilic acid

Database IDs

• CAS Number: 49579-56-8
• MDL Number: MFCD00973900
• PubChem SID: 160971186
• PubChem CID: 2735827

CALCULATED PROPERTIES

• Acid pKa: 3.225193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5923533
• LogD (pH = 7.4): -1.7796633
• Log P: 1.661241
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.358992 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false