3-(4-chlorobenzoyl)-1H-pyrrole

• ChemBase ID: 76982
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: [nH]1cc(cc1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C11H8ClNO/c12-10-3-1-8(2-4-10)11(14)9-5-6-13-7-9/h1-7,13H
• InChIKey: AHSLXEUIQZMKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1H-pyrrole
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1H-pyrrole
• Synonyms: (4-Chlorophenyl)(1H-pyrrol-3-yl)methanone; 3-(4-Chlorobenzoyl)-1H-pyrrole

Database IDs

• CAS Number: 62128-38-5
• MDL Number: MFCD03785100
• PubChem SID: 162041881
• PubChem CID: 12648632

CALCULATED PROPERTIES

• Acid pKa: 14.715847
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1165276
• LogD (pH = 7.4): 3.1165276
• Log P: 3.1165276
• Molar Refractivity: 56.1971 cm^3
• Polarizability: 21.5538 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive