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

• ChemBase ID: 42467
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H7Cl2NO3/c13-7-1-2-8(9(14)4-7)11(16)6-3-10(12(17)18)15-5-6/h1-5,15H,(H,17,18)
• InChIKey: UKGSCFPMDBMXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05663815
• PubChem SID: 162047230
• PubChem CID: 2764437

CALCULATED PROPERTIES

• Acid pKa: 3.5931065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3961511
• LogD (pH = 7.4): -0.047228795
• Log P: 3.2981563
• Molar Refractivity: 68.1356 cm^3
• Polarizability: 25.900957 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 125 °C; 121-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%