4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 40416
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(cc(n(c1)C)C(=O)O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C13H9Cl2NO3/c1-16-6-7(4-11(16)13(18)19)12(17)9-3-2-8(14)5-10(9)15/h2-6H,1H3,(H,18,19)
• InChIKey: BFXAECNYFBHUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD00173071
• PubChem SID: 162045179
• PubChem CID: 1483532

CALCULATED PROPERTIES

• Acid pKa: 3.380373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4155022
• LogD (pH = 7.4): 0.11403903
• Log P: 3.5218325
• Molar Refractivity: 73.0323 cm^3
• Polarizability: 27.647556 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%