4-(3-Bromophenyl)pyrrolidin-2-one

Base Information

• Chemical Name: 4-(3-Bromophenyl)pyrrolidin-2-one
• CAS No.: 1105187-44-7
• Molecular Formula: C₁₀H₁₀BrNO
• Molecular Weight: 240.099
• Hs Code.: 2933790090
• European Community (EC) Number: 860-112-8
• DSSTox Substance ID: DTXSID30591698
• Mol file: 1105187-44-7.mol

Synonyms:4-(3-Bromophenyl)pyrrolidin-2-one;1105187-44-7;1384268-89-6;SC1221;SCHEMBL21609303;DTXSID30591698;MFCD11846198;AKOS015835956;SB48633;DS-17256;4-(3-Bromophenyl)pyrrolidin-2-one 95+%;DB-060003;CS-0170791;EN300-841200;A894888;J-513367;W-204740;F2147-3357

Chemical Property of 4-(3-Bromophenyl)pyrrolidin-2-one

Chemical Property:

• Boiling Point: 405.7±45.0 °C(Predicted)
• PKA: 16.08±0.40(Predicted)
• PSA: 29.10000
• Density: 1.485
• LogP: 2.38140
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 238.99458
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

4-(3-Bromophenyl)pyrrolidin-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CNC1=O)C2=CC(=CC=C2)Br

Technology Process of 4-(3-Bromophenyl)pyrrolidin-2-one

There total 4 articles about 4-(3-Bromophenyl)pyrrolidin-2-one 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: 90.0%

→ 4-(3-bromophenyl)pyrrolidin-2-one (1105187-44-7)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

ethyl 3-(3-bromophenyl)-4-nitrobutanoate → 4-(3-bromophenyl)pyrrolidin-2-one (1105187-44-7)

Guidance literature:

With iron; In ethanol; water; at 20 ℃; for 16h;

DOI:10.1021/acschemneuro.9b00618

Reference yield:

m-bromobenzoic aldehyde (3132-99-8) → 4-(3-bromophenyl)pyrrolidin-2-one (1105187-44-7)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran; dichloromethane / 1 h / 0 - 5 °C / Inert atmosphere

2: 1,8-diazabicyclo[5.4.0]undec-7-ene / 2 h / -20 °C / Inert atmosphere

3: iron / ethanol; water / 16 h / 20 °C

With iron; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; ethanol; dichloromethane; water; 1: |Wittig Olefination / 2: |Michael Addition;

DOI:10.1021/acschemneuro.9b00618

upstream raw materials:

m-bromobenzoic aldehyde

(Z)-ethyl 3-(3-bromophenyl)acrylate