3-Bromo-5-fluorobenzoyl chloride

Base Information

• Chemical Name: 3-Bromo-5-fluorobenzoyl chloride
• CAS No.: 887266-90-2
• Molecular Formula: C7H3 Br Cl F O
• Molecular Weight: 237.456
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID20382597
• Wikidata: Q72455940
• Mol file: 887266-90-2.mol

Synonyms:3-bromo-5-fluorobenzoyl chloride;887266-90-2;3-bromo-5-fluoro-benzoyl Chloride;3-bromo-5-fluorobenzoylchloride;Benzoyl chloride,3-bromo-5-fluoro-;SCHEMBL5225361;DTXSID20382597;RGMMCYNLNAUIJX-UHFFFAOYSA-N;MFCD07368699;AKOS009157357;PS-10769;FT-0753555;E76489;A842853

Chemical Property of 3-Bromo-5-fluorobenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.0221mmHg at 25°C
• Boiling Point: 250℃
• Flash Point: 105℃
• PSA: 17.07000
• Density: 1.742
• LogP: 2.96720
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 235.90398
• Heavy Atom Count: 11
• Complexity: 165

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Bromo-5-fluorobenzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)Br)C(=O)Cl

Technology Process of 3-Bromo-5-fluorobenzoyl chloride

There total 3 articles about 3-Bromo-5-fluorobenzoyl chloride 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: 97.1%

3-bromo-5-fluorobenzoic acid (176548-70-2) → 3-bromo-5-fluoro-benzoyl chloride (887266-90-2)

Guidance literature:

With thionyl chloride; at 80 ℃; for 3h;

Reference yield:

1,3-dibromo-5-fluorobenzene (1435-51-4) → 3-bromo-5-fluoro-benzoyl chloride (887266-90-2)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / N,N-dimethyl-formamide / 4.5 h / 150 °C / Inert atmosphere

2: water; sodium hydroxide / 2 h / Reflux

3: thionyl chloride / 2 h / 70 °C

With pyridine; thionyl chloride; water; sodium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2012.08.100

Reference yield:

3-bromo-5-fluorobenzonitrile (179898-34-1) → 3-bromo-5-fluoro-benzoyl chloride (887266-90-2)

Guidance literature:

Multi-step reaction with 2 steps

1: water; sodium hydroxide / 2 h / Reflux

2: thionyl chloride / 2 h / 70 °C

With thionyl chloride; water; sodium hydroxide;

DOI:10.1016/j.bmcl.2012.08.100

upstream raw materials:

3-bromo-5-fluorobenzoic acid

3-bromo-5-fluorobenzonitrile

1,3-dibromo-5-fluorobenzene

Downstream raw materials:

3-bromo-5-fluoro-N-(6-methylpyridin-2-yl)benzamide

Refernces

• 1、 -. "BIOMARKERS FOR CANCER THERAPY USING MDM2 ANTAGONISTS". Page/Page column 155-156. . Retrieved 2021/07/02.
• 2、 -. "PIPERIDINE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS". Paragraph 0286; 0287. . Retrieved 2015/12/12.