5-fluoro-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 60062
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1(c(n2cccc2)ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)n1cccc1
• InChI: InChI=1S/C11H8FNO2/c12-8-3-4-10(9(7-8)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: HMXCFCLVCRICIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 5-Fluoro-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09939082
• PubChem SID: 162025803
• PubChem CID: 24700120

CALCULATED PROPERTIES

• Acid pKa: 3.2837684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.012981052
• LogD (pH = 7.4): -1.3280388
• Log P: 2.2172
• Molar Refractivity: 63.283 cm^3
• Polarizability: 20.315063 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false