3-(2,6-dichlorobenzoyl)-1H-pyrrole

• ChemBase ID: 76972
• Molecular Formular: C11H7Cl2NO
• Molecular Mass: 240.08538
• Monoisotopic Mass: 238.99046921
• SMILES: [nH]1cc(cc1)C(=O)c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1C(=O)c1cc[nH]c1)Cl
• InChI: InChI=1S/C11H7Cl2NO/c12-8-2-1-3-9(13)10(8)11(15)7-4-5-14-6-7/h1-6,14H
• InChIKey: FLNZXANJCXCHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorobenzoyl)-1H-pyrrole
• IUPAC Traditional name: 3-(2,6-dichlorobenzoyl)-1H-pyrrole
• Synonyms: 2,6-Dichlorophenyl-(1H-pyrrol-3-yl)methanone; 3-(2,6-Dichlorobenzoyl)-1H-pyrrole

Database IDs

• CAS Number: 893612-69-6
• MDL Number: MFCD08056194
• PubChem SID: 162041871
• PubChem CID: 16740466

CALCULATED PROPERTIES

• Acid pKa: 14.584156
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7205722
• LogD (pH = 7.4): 3.7205722
• Log P: 3.7205722
• Molar Refractivity: 61.0019 cm^3
• Polarizability: 23.479216 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive