5-acetamido-2-fluorobenzoic acid

• ChemBase ID: 263047
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)C)F
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: HGFZDZZEWWPKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-fluorobenzoic acid
• IUPAC Traditional name: 5-acetamido-2-fluorobenzoic acid
• Synonyms: 5-acetamido-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12149159
• PubChem SID: 164318957
• PubChem CID: 19261749

CALCULATED PROPERTIES

• Acid pKa: 3.1388206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3233044
• LogD (pH = 7.4): -2.4443576
• Log P: 1.0112411
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.35855 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.101

Product Information

• Purity: 95%