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

• ChemBase ID: 42403
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO3/c1-19-13(18)11-4-7(6-16-11)12(17)9-3-2-8(14)5-10(9)15/h2-6,16H,1H3
• InChIKey: UEYWAADYIKXWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001291
• PubChem SID: 162047166
• PubChem CID: 2764400

CALCULATED PROPERTIES

• Acid pKa: 9.426271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6440008
• LogD (pH = 7.4): 3.6401336
• Log P: 3.6440504
• Molar Refractivity: 72.9047 cm^3
• Polarizability: 27.963444 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 175 °C; 172-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%