1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone

Base Information

• Chemical Name: 1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone
• CAS No.: 184643-69-4
• Molecular Formula: C7H5BrCl3NO
• Molecular Weight: 305.386
• Hs Code.: 2933990090
• ChEMBL ID: CHEMBL4970165
• DSSTox Substance ID: DTXSID00461399
• Wikidata: Q82285727
• Mol file: 184643-69-4.mol

Synonyms:1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone;184643-69-4;1-(4-bromo-1-methylpyrrol-2-yl)-2,2,2-trichloroethanone;1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone;1-(4-bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one;SCHEMBL1518275;CHEMBL4970165;DTXSID00461399;HUKQFKKFOGVZGH-UHFFFAOYSA-N;1-(4-bromo-1-methyl-pyrrol-2-yl)-2,2,2-trichloro-ethanone;MFCD08276938;AKOS005069364;SB62688;4-Bromo-1-methyl-2-trichloroacetylpyrrole;CS-0217505;EN300-75696;I11767;4-Bromo-1-methyl-2-(trichloroacetyl)-1H-pyrrole;10Z-0815;J-503232

Chemical Property of 1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone

Chemical Property:

• Melting Point: 102-104°C
• Boiling Point: 335.0±42.0 °C(Predicted)
• PKA: -12.51±0.70(Predicted)
• PSA: 22.00000
• Density: 1.79±0.1 g/cm3(Predicted)
• LogP: 3.34050
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 302.86201
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)Br

Technology Process of 1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone

There total 3 articles about 1-(4-Bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

1-methyl-2-trichloroacetyl-1H-pyrrole (21898-65-7) → 1-(4-bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one (184643-69-4)

Guidance literature:

With N-Bromosuccinimide; In tetrahydrofuran; at -10 - 20 ℃;

DOI:10.1016/0040-4039(96)01782-0

Reference yield: 81.0%

→ 1-(4-bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one (184643-69-4)

Guidance literature:

Reference yield:

N-Methylpyrrole (96-54-8) → 1-(4-bromo-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one (184643-69-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / CH₂Cl₂ / 24 h

2: 81 percent / N-bromosuccinimide / CH₂Cl₂ / 18 h / -10 - 20 °C

With N-Bromosuccinimide; In dichloromethane;

DOI:10.1021/jo048686r

upstream raw materials:

1-methyl-2-trichloroacetyl-1H-pyrrole

N-Methylpyrrole

Downstream raw materials:

4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester

4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid

methyl 4-<<(tert-butyloxy)carbonyl>amino>-1-methyl-pyrrole-2-carboxylate

4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid [3-(2-benzenesulfinyl-3-dimethylsulfamoyl-3H-imidazol-4-yl)-propyl]-amide