methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate

• ChemBase ID: 40105
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO3/c1-19-14(18)12-7-10(8-16-12)13(17)6-9-2-4-11(15)5-3-9/h2-5,7-8,16H,6H2,1H3
• InChIKey: JRARZDPXDKMNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD03001192
• PubChem SID: 162044868
• PubChem CID: 2763394

CALCULATED PROPERTIES

• Acid pKa: 9.4389715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9725919
• LogD (pH = 7.4): 2.9688356
• Log P: 2.97264
• Molar Refractivity: 72.6491 cm^3
• Polarizability: 27.69054 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 180 °C; 177-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%