4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 43173
• Molecular Formular: C12H8FNO3
• Molecular Mass: 233.1952232
• Monoisotopic Mass: 233.04882134
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H8FNO3/c13-9-3-1-7(2-4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
• InChIKey: GBIOXGAYNWXARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(4-Fluorobenzoyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 924868-85-9
• MDL Number: MFCD08443967
• PubChem SID: 162047936
• PubChem CID: 18526080

CALCULATED PROPERTIES

• Acid pKa: 3.5932052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33085865
• LogD (pH = 7.4): -1.1125891
• Log P: 2.232769
• Molar Refractivity: 58.7424 cm^3
• Polarizability: 21.764507 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%