4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 280269
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1(c(c[nH]c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C11H8FNO2/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15/h1-6,13H,(H,14,15)
• InChIKey: ZIVPFZMWENLWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(4-fluorophenyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09746413
• PubChem SID: 180665800
• PubChem CID: 43316762

CALCULATED PROPERTIES

• Acid pKa: 3.5193279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52755475
• LogD (pH = 7.4): -0.86888266
• Log P: 2.5006402
• Molar Refractivity: 53.4256 cm^3
• Polarizability: 20.967445 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%