2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 39875
• Molecular Formular: C6H2Br2Cl3NO
• Molecular Mass: 370.25318
• Monoisotopic Mass: 366.75687073
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)[nH]c(c(c1)Br)Br
• Canonical SMILES: Brc1[nH]c(cc1Br)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H
• InChIKey: UPHLPKSZCXJTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)-1-ethanone; 2,2,2-Trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)-1-ethanone; 2,3-Dibromo-5-(trichloroacetyl)-1H-pyrrole

Database IDs

• CAS Number: 50371-52-3
• MDL Number: MFCD00662082
• PubChem SID: 161003182
• PubChem CID: 2763346

CALCULATED PROPERTIES

• Acid pKa: 9.792333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5210083
• LogD (pH = 7.4): 3.5194871
• Log P: 3.5210278
• Molar Refractivity: 61.6393 cm^3
• Polarizability: 23.847189 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%