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

• ChemBase ID: 39936
• Molecular Formular: C7H5BrCl3NO
• Molecular Mass: 305.3837
• Monoisotopic Mass: 302.86200883
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)Br)C
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(cn1C)Br
• InChI: InChI=1S/C7H5BrCl3NO/c1-12-3-4(8)2-5(12)6(13)7(9,10)11/h2-3H,1H3
• InChIKey: HUKQFKKFOGVZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184643-69-4
• MDL Number: MFCD08276938
• PubChem SID: 161003243
• PubChem CID: 11289725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2755957
• LogD (pH = 7.4): 3.2755957
• Log P: 3.2755957
• Molar Refractivity: 59.1312 cm^3
• Polarizability: 22.320017 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C
• Hydrophobicity(logP): 3.61

Safety Information

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

Product Information

• Purity: >95%; 95%