1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

• ChemBase ID: 86249
• Molecular Formular: C6H3BrCl3NO
• Molecular Mass: 291.35712
• Monoisotopic Mass: 288.84635876
• SMILES: [nH]1c(cc(c1)Br)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)Br
• InChI: InChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
• InChIKey: CQLTVLIUJXOOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
• Synonyms: 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone; 1-(4-Bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one; 4-Bromo-2-(trichloroacetyl)-1H-pyrrole

Database IDs

• CAS Number: 72652-32-5
• MDL Number: MFCD00832836
• PubChem SID: 162073365
• PubChem CID: 2798140

CALCULATED PROPERTIES

• Acid pKa: 12.026427
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0519195
• LogD (pH = 7.4): 3.0519097
• Log P: 3.0519197
• Molar Refractivity: 54.2345 cm^3
• Polarizability: 20.61334 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C; 134-136°C
• Hydrophobicity(logP): 3.438

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%