(3-(Methoxycarbonyl)-5-methylphenyl)boronic acid

Base Information

• Chemical Name: (3-(Methoxycarbonyl)-5-methylphenyl)boronic acid
• CAS No.: 929626-18-6
• Molecular Formula: C9H11BO4
• Molecular Weight: 193.995
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID70581634
• Nikkaji Number: J2.438.843C
• Wikidata: Q82472825
• Mol file: 929626-18-6.mol

Synonyms:929626-18-6;(3-(Methoxycarbonyl)-5-methylphenyl)boronic acid;3-METHOXYCARBONYL-5-METHYLPHENYLBORONIC ACID;3-(Methoxycarbonyl)-5-methylphenylboronic acid;(3-methoxycarbonyl-5-methylphenyl)boronic acid;[3-(Methoxycarbonyl)-5-methylphenyl]boronic acid;SCHEMBL2720953;DTXSID70581634;MFCD09751432;AKOS006327933;AB51432;BS-29823;CS-0175807;EN300-86058;D71713;(3-(Methoxycarbonyl)-5-methylphenyl)boronicacid;A859905;Z1198222888

Chemical Property of (3-(Methoxycarbonyl)-5-methylphenyl)boronic acid

Chemical Property:

• Boiling Point: 385.2±52.0 °C(Predicted)
• PKA: 7.83±0.10(Predicted)
• PSA: 66.76000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: -0.53860
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 194.0750390
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

3-(Methoxycarbonyl)-5-methylphenylboronicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of (3-(Methoxycarbonyl)-5-methylphenyl)boronic acid

There total 3 articles about (3-(Methoxycarbonyl)-5-methylphenyl)boronic 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: 80.0%

1-methoxycarbonyl-3-methylbenzene (99-36-5) + bis(pinacol)diborane (73183-34-3) → (3-methoxycarbonyl-5-methyl-phenyl)boronic acid (929626-18-6)

Guidance literature:

1-methoxycarbonyl-3-methylbenzene; bis(pinacol)diborane; (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; In tetrahydrofuran; at 23 - 80 ℃;

With sodium periodate; water; In tetrahydrofuran; at 23 ℃; for 8h;

With hydrogenchloride; In tetrahydrofuran; water; for 1h;

Reference yield:

1-methoxycarbonyl-3-methylbenzene (99-36-5) → (3-methoxycarbonyl-5-methyl-phenyl)boronic acid (929626-18-6)

Guidance literature:

1-methoxycarbonyl-3-methylbenzene; With pinacol borane; bis(pinacol)diborane; 4,4'-di-tert-butyl-2,2'-bipyridine; (1,5-cyclooctadiene)(methoxy)iridium(l) dimer; In cyclohexane; at 80 ℃; for 24h;

With sodium periodate; In tetrahydrofuran; water; for 0.5h;

With hydrogenchloride; In tetrahydrofuran; water; at 20 ℃; for 17h;

DOI:10.1021/ol062902w

Reference yield:

methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (929626-17-5) → (3-methoxycarbonyl-5-methyl-phenyl)boronic acid (929626-18-6)

Guidance literature:

methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; With sodium periodate; In tetrahydrofuran; water; for 0.25h;

With hydrogenchloride; In tetrahydrofuran; water; for 4h;

DOI:10.1021/ol062903o

upstream raw materials:

methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

1-methoxycarbonyl-3-methylbenzene

bis(pinacol)diborane

Downstream raw materials:

methyl 3-fluoro-5-methylbenzoate

methyl 3-methyl-5-(trifluoromethoxy)benzoate