4,5-Bis(benzyloxy)-2-methylbenzoic acid

Base Information

• Chemical Name: 4,5-Bis(benzyloxy)-2-methylbenzoic acid
• CAS No.: 127531-39-9
• Molecular Formula: C22H20O4
• Molecular Weight: 348.398
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID70564745
• Wikidata: Q82449563
• Mol file: 127531-39-9.mol

Synonyms:127531-39-9;4,5-BIS(BENZYLOXY)-2-METHYLBENZOIC ACID;2-methyl-4,5-bis(phenylmethoxy)benzoic acid;4,5-Dibenzyloxy-2-methylbenzoic acid;4,5-Dibenzyloxy-2-methyl benzoic acid;SCHEMBL3112448;DTXSID70564745;AKOS016846130;4,5-BIS(BENZYLOXY)-2-METHYLBENZOICACID

Chemical Property of 4,5-Bis(benzyloxy)-2-methylbenzoic acid

Chemical Property:

• PSA: 55.76000
• LogP: 4.85120
• Storage Temp.: 2-8°C
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 348.13615911
• Heavy Atom Count: 26
• Complexity: 426

Purity/Quality:

97% ^*data from raw suppliers

4,5-Bis(benzyloxy)-2-methylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C(=O)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3

Technology Process of 4,5-Bis(benzyloxy)-2-methylbenzoic acid

There total 6 articles about 4,5-Bis(benzyloxy)-2-methylbenzoic 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: 88.1%

4,5-dibenzyloxy-1-bromo-2-methylbenzene + ethylene dibromide (106-93-4) → 4,5-bisbenzyloxy-2-methylbenzoic acid (127531-39-9)

Guidance literature:

With magnesium; In tetrahydrofuran; for 3h; Cooling with ice;

Reference yield:

4-methyl-1,2-dihydroxybenzene (452-86-8) → 4,5-bisbenzyloxy-2-methylbenzoic acid (127531-39-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: bromine / dichloromethane / 0.5 h / Cooling with acetone-dry ice

2.1: potassium carbonate / acetone / 0.5 h

2.2: 5 h / Reflux

3.1: magnesium / tetrahydrofuran / 3 h / Cooling with ice

With bromine; potassium carbonate; magnesium; In tetrahydrofuran; dichloromethane; acetone;

Reference yield:

4-bromo-5-methylbenzene-1,2-diol (18863-72-4) → 4,5-bisbenzyloxy-2-methylbenzoic acid (127531-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / acetone / 0.5 h

1.2: 5 h / Reflux

2.1: magnesium / tetrahydrofuran / 3 h / Cooling with ice

With potassium carbonate; magnesium; In tetrahydrofuran; acetone;

upstream raw materials:

ethylene dibromide

4-bromo-5-methylbenzene-1,2-diol

4-methyl-1,2-dihydroxybenzene

3,4-dibenzyloxytoluene

Downstream raw materials:

4,5-dihydroxy-2-methylbenzoic acid

(S)-4,5-bis-benzyloxy-2-methyl-benzoic acid oxiranylmethyl ester