(4-bromophenyl)methylphosphonic Acid

Base Information

• Chemical Name: (4-bromophenyl)methylphosphonic Acid
• CAS No.: 40962-34-3
• Molecular Formula: C7H8 Br O3 P
• Molecular Weight: 251.016
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID90378624
• Nikkaji Number: J2.004.226E
• Wikidata: Q82168109
• Mol file: 40962-34-3.mol

Synonyms:(4-bromophenyl)methylphosphonic Acid;40962-34-3;(4-Bromobenzyl)phosphonic acid;4-bromobenzylphosphonic acid;p-Brom-benzylphosphonsaure;COTARNINEHYDROCHLORIDE;SCHEMBL1823591;DTXSID90378624;4-Bromobenzylphosphonic acid, 97%;MFCD03411189;AKOS017345031;[(4-bromophenyl)methyl]phosphonic acid

Chemical Property of (4-bromophenyl)methylphosphonic Acid

Chemical Property:

• PSA: 67.34000
• LogP: 2.12680
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.93944
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

4-Bromobenzylphosphonic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CP(=O)(O)O)Br
• Uses: 4-Bromobenzylphosphonic Acid acts as a reagent in the synthesis of semiconducting conjugated polymer-nanowire nanocomposites.

Technology Process of (4-bromophenyl)methylphosphonic Acid

There total 2 articles about (4-bromophenyl)methylphosphonic Acid 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: 72.0%

diethyl (4-bromobenzyl)phosphonate (38186-51-5) → [(4-bromophenyl)methyl]phosphonic acid (40962-34-3)

Guidance literature:

With hydrogenchloride; In water; for 48h; Reflux;

DOI:10.1021/jm401251p

Reference yield:

1-bromomethyl-4-bromobenzene (589-15-1) → [(4-bromophenyl)methyl]phosphonic acid (40962-34-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 6 h / Reflux; Inert atmosphere

2: hydrogenchloride / water / 48 h / Reflux

With hydrogenchloride; In water;

DOI:10.1021/jm401251p

Reference yield: 78.0%

[(4-bromophenyl)methyl]phosphonic acid (40962-34-3) + Triethyl orthoacetate (78-39-7) → ethyl hydrogen [(4-bromophenyl)methyl]phosphonate

Guidance literature:

at 30 ℃; for 24h; Green chemistry;

DOI:10.3390/molecules26185637

upstream raw materials:

diethyl (4-bromobenzyl)phosphonate

1-bromomethyl-4-bromobenzene

Downstream raw materials:

(4-Bromobenzyl)phosphonsaeure-dichloride

diethyl (4-bromobenzyl)phosphonate

Refernces

• 1、 Hayami, Ryohei,Sagawa, Takuya,Tsukada, Satoru,Yamamoto, Kazuki,Gunji, Takahiro. "Synthesis, characterization and properties of titanium phosphonate clusters". supporting information. p. 1 - 8. Retrieved 2018/04/02.