1-(5-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

• ChemBase ID: 75647
• Molecular Formular: C6H3BrCl3NO
• Molecular Mass: 291.35712
• Monoisotopic Mass: 288.84635876
• SMILES: [nH]1c(ccc1C(=O)C(Cl)(Cl)Cl)Br
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1ccc([nH]1)Br
• InChI: InChI=1S/C6H3BrCl3NO/c7-4-2-1-3(11-4)5(12)6(8,9)10/h1-2,11H
• InChIKey: SPGTYGZZGMQOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-(5-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
• Synonyms: 2-Bromo-5-(trichloroacetyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD09801025
• PubChem SID: 162040565
• PubChem CID: 26370026

CALCULATED PROPERTIES

• Acid pKa: 11.203343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7522743
• LogD (pH = 7.4): 2.7522151
• Log P: 2.7522752
• Molar Refractivity: 54.0165 cm^3
• Polarizability: 20.648546 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant