2-Bromomethylbenzoyl chloride

Base Information

• Chemical Name: 2-Bromomethylbenzoyl chloride
• CAS No.: 7115-90-4
• Molecular Formula: C8H6BrClO
• Molecular Weight: 233.492
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID10482479
• Nikkaji Number: J1.462.593C
• Mol file: 7115-90-4.mol

Synonyms:7115-90-4;2-bromomethylbenzoyl chloride;2-(bromomethyl)benzoyl chloride;(2-Bromomethyl)benzoyl chloride;Benzoyl chloride, 2-(bromomethyl)-;o-bromomethylbenzoyl chloride;alpha-bromo-o-toluoyl chloride;alpha-bromotoluic acid chloride;SCHEMBL1792164;DTXSID10482479;ZSCSUJZQCNTODA-UHFFFAOYSA-N;MFCD20527435

Chemical Property of 2-Bromomethylbenzoyl chloride

Chemical Property:

• Melting Point: 46-48 °C
• Boiling Point: 294.7±23.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.606±0.06 g/cm3(Predicted)
• LogP: 2.96050
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 231.92906
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

95% ^*data from raw suppliers

(2-Bromomethyl)benzoyl chloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CBr)C(=O)Cl

Technology Process of 2-Bromomethylbenzoyl chloride

There total 3 articles about 2-Bromomethylbenzoyl 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: 100.0%

2-(bromomethyl)benzoic acid (7115-89-1) → α-Bromo-o-toluyl Chloride (7115-90-4)

Guidance literature:

With thionyl chloride; for 3h; Heating / reflux;

Reference yield:

2-benzofuran-1(3H)-one (87-41-2) → α-Bromo-o-toluyl Chloride (7115-90-4)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; hydrogen bromide / 20 - 70 °C / Inert atmosphere

2: thionyl chloride / 6 h / 80 °C / Inert atmosphere

With thionyl chloride; hydrogen bromide; acetic acid;

DOI:10.1039/c4ra13086c

Reference yield:

→ α-Bromo-o-toluyl Chloride (7115-90-4)

Guidance literature:

upstream raw materials:

2-(bromomethyl)benzoic acid

2-benzofuran-1(3H)-one

Downstream raw materials:

2-tellurophthalide

C₅₆H₅₈O₁₂

2-((2S,3R,4S,5R,6R)-3-Benzyloxy-6-benzyloxymethyl-5-hydroxy-2-methoxy-tetrahydro-pyran-4-yloxymethyl)-benzoic acid (2S,3R,4S,5R,6R)-4,5-bis-benzyloxy-6-benzyloxymethyl-2-ethylsulfanyl-tetrahydro-pyran-3-yl ester

2-aminooxymethyl-benzoic acid

Refernces

• 1、 Chu, Man-Hei,Du, Xian,Li, Yi-Hui,Luo, Yong,Xu, Xiao-Hong,Yuan, Han,Zhen, Jing-Song. "Visible-Light-Mediated Late-Stage Sulfonylation of Anilines with Sulfonamides". supporting information. p. 853 - 858. Retrieved 2022/02/05.
• 2、 -. "TETRAAZA-CYCLOPENTA[A]INDENYL AND THEIR USE AS POSITIVE ALLOSTERIC MODULATORS". Page/Page column 61. . Retrieved 2013/07/05.