Acetic acid, phosphono-, 1-(phenylmethyl) ester

Base Information

• Chemical Name: Acetic acid, phosphono-, 1-(phenylmethyl) ester
• CAS No.: 77530-34-8
• Molecular Formula: C9H11O5P
• Molecular Weight: 230.157
• DSSTox Substance ID: DTXSID70276432
• Wikidata: Q82006947
• ChEMBL ID: CHEMBL3245439
• Mol file: 77530-34-8.mol

Synonyms:77530-34-8;Acetic acid, phosphono-, 1-(phenylmethyl) ester;Acetic acid, phosphono-, phenylmethyl ester;SCHEMBL6169362;CHEMBL3245439;DTXSID70276432;(2-benzyloxy-2-oxo-ethyl)phosphonic acid

Chemical Property of Acetic acid, phosphono-, 1-(phenylmethyl) ester

Chemical Property:

• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 230.03441044
• Heavy Atom Count: 15
• Complexity: 253

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)CP(=O)(O)O

Technology Process of Acetic acid, phosphono-, 1-(phenylmethyl) ester

There total 6 articles about Acetic acid, phosphono-, 1-(phenylmethyl) ester 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: 84.0%

benzyl diethylphosphonoacetate (7396-44-3) → [2-(benzyloxy)-2-oxoethyl]phosphonic acid (77530-34-8)

Guidance literature:

With trimethylsilyl bromide; In acetonitrile; for 3h; Ambient temperature;

Reference yield:

Benzyl chloroacetate (140-18-1) → [2-(benzyloxy)-2-oxoethyl]phosphonic acid (77530-34-8)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBr

2: TMSCl / 72 h / 70 °C

With chloro-trimethyl-silane; sodium bromide;

DOI:10.1016/S0040-4039(99)00023-4

Reference yield:

benzyl 2-(dimethoxyphosphoryl)acetate (57443-18-2) → [2-(benzyloxy)-2-oxoethyl]phosphonic acid (77530-34-8)

Guidance literature:

With chloro-trimethyl-silane; at 70 ℃; for 72h;

DOI:10.1016/S0040-4039(99)00023-4

upstream raw materials:

Benzyl-P,P-bis-(trimethylsilyl)phosphonoacetat

benzyl diethylphosphonoacetate

benzyl 2-(dimethoxyphosphoryl)acetate

Benzyl chloroacetate

Downstream raw materials:

Benzyl bis(pivaloyloxymethoxy)phosphorylacetate

(bis-allyloxy-phosphoryl)-diazo-acetic acid benzyl ester

(bis-allyloxy-phosphoryl)-acetic acid benzyl ester