3-Methoxycarbonyl-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Methoxycarbonyl-5-methylbenzoic acid
• CAS No.: 167299-68-5
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• Hs Code.: 2918990090
• European Community (EC) Number: 630-301-8
• DSSTox Substance ID: DTXSID90428416
• Wikidata: Q82241248
• Mol file: 167299-68-5.mol

Synonyms:167299-68-5;3-methoxycarbonyl-5-methylbenzoic acid;3-(methoxycarbonyl)-5-methylbenzoic acid;m-Methyl 5-methylisophthalate;5-Methylisophthalic acid monomethyl ester;SCHEMBL166126;5-METHYLBENZENE-1,3-DICARBOXYLIC ACID METHYL ESTER;DTXSID90428416;DJSIZJKPKTXMII-UHFFFAOYSA-N;MFCD07363803;AKOS006346498;AB30804;3-(methoxycarbonyl)-5-methylbenzoicacid;BS-21690;FT-0767161;3-Methyl-5-[(methyloxy)carbonyl]benzoic acid;EN300-118200;1,3-Benzenedicarboxylicacid,5-methyl-,1-methyl ester;Z1201623982

Chemical Property of 3-Methoxycarbonyl-5-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 1.04E-05mmHg at 25°C
• Melting Point: 154-158°C
• Refractive Index: 1.55
• Boiling Point: 356.8 °C at 760 mmHg
• PKA: 3.90±0.10(Predicted)
• Flash Point: 143.3 °C
• PSA: 63.60000
• Density: 1.243g/cm³
• LogP: 1.47980
• Storage Temp.: Keep Cold
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

3-Methoxycarbonyl-5-methylbenzoic acid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(=O)OC)C(=O)O

Technology Process of 3-Methoxycarbonyl-5-methylbenzoic acid

There total 3 articles about 3-Methoxycarbonyl-5-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: 54.0%

5-Methylisophthalsaeure-dimethylester (17649-58-0) → 3-(methoxycarbonyl)-5-methylbenzoic acid (167299-68-5)

Guidance literature:

With methanol; sodium hydroxide; In tetrahydrofuran;

Reference yield:

5-methylisophthalic aicd (499-49-0) → 3-(methoxycarbonyl)-5-methylbenzoic acid (167299-68-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / Inert atmosphere; Reflux

2: methanol; sodium hydroxide / tetrahydrofuran

With methanol; sulfuric acid; sodium hydroxide; In tetrahydrofuran;

Reference yield:

dimethyl 5-bromoisophthalate (51760-21-5) → 3-(methoxycarbonyl)-5-methylbenzoic acid (167299-68-5)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium phosphate / toluene / 18 h / 90 °C / Inert atmosphere

2: sodium hydroxide; water / methanol / 16 h / 20 °C / Inert atmosphere

With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; water; sodium hydroxide; In methanol; toluene;

DOI:10.1016/j.ejmech.2018.11.068

upstream raw materials:

5-methylisophthalic aicd

5-Methylisophthalsaeure-dimethylester

dimethyl 5-bromoisophthalate

Downstream raw materials:

3-methyl-5-[(dipropylamino)carbonyl]benzoic acid

3-hydroxymethyl-5-methylbenzoic acid methyl ester

Methyl 3-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]-5-methylbenzoate

C₁₀H₉ClO₃