4-acetamido-3-fluorobenzoic acid

• ChemBase ID: 291148
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: O=C(O)c1ccc(NC(=O)C)c(F)c1
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: HBZHYHPIAKNMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-fluorobenzoic acid
• IUPAC Traditional name: 4-acetamido-3-fluorobenzoic acid
• Synonyms: 4-Acetamido-3-fluorobenzoic acid

Database IDs

• CAS Number: 713-11-1
• MDL Number: MFCD00215837
• PubChem SID: 180676679
• PubChem CID: 19434988

CALCULATED PROPERTIES

• Acid pKa: 3.8766706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6169483
• LogD (pH = 7.4): -2.2142525
• Log P: 1.0112411
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.357924 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%