methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 40414
• Molecular Formular: C14H11Cl2NO3
• Molecular Mass: 312.14804
• Monoisotopic Mass: 311.01159858
• SMILES: c1(cc(n(c1)C)C(=O)OC)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(cn1C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO3/c1-17-7-8(5-12(17)14(19)20-2)13(18)10-4-3-9(15)6-11(10)16/h3-7H,1-2H3
• InChIKey: PZPQCFSHNZLEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD00141850
• PubChem SID: 162045177
• PubChem CID: 2763478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8677266
• LogD (pH = 7.4): 3.8677266
• Log P: 3.8677266
• Molar Refractivity: 77.8014 cm^3
• Polarizability: 29.713129 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%