5-(3-Methylphenyl)-2-furoic acid

Base Information

• Chemical Name: 5-(3-Methylphenyl)-2-furoic acid
• CAS No.: 400744-57-2
• Molecular Formula: C12H10O3
• Molecular Weight: 202.21
• Hs Code.: 2932190090
• DSSTox Substance ID: DTXSID10359339
• Wikidata: Q82140514
• ChEMBL ID: CHEMBL3985041
• Mol file: 400744-57-2.mol

Synonyms:400744-57-2;5-(3-methylphenyl)-2-furoic acid;5-(3-methylphenyl)furan-2-carboxylic Acid;5-(M-tolyl)furan-2-carboxylic acid;5-(3-Methylphenyl)2-furoic acid;5-m-tolylfuran-2-carboxylic acid;5-m-Tolyl-furan-2-carboxylic acid;Oprea1_628144;SCHEMBL244341;CHEMBL3985041;DTXSID10359339;5-(3-Methylphenyl)-2-furoicacid;AKOS002680088;5-(3-methylphenyl)-2-furancarboxylic acid;BB 0222392;CS-0366975;FT-0644579;5-(3-methylphenyl)-2-furoic acid, AldrichCPR;F79968;A824892

Chemical Property of 5-(3-Methylphenyl)-2-furoic acid

Chemical Property:

• Vapor Pressure: 4.48E-06mmHg at 25°C
• Refractive Index: 1.574
• Boiling Point: 368.3 °C at 760 mmHg
• Flash Point: 176.6 °C
• PSA: 50.44000
• Density: 1.215 g/cm³
• LogP: 2.95320
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.062994177
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

5-(M-tolyl)furan-2-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=CC=C(O2)C(=O)O

Technology Process of 5-(3-Methylphenyl)-2-furoic acid

There total 6 articles about 5-(3-Methylphenyl)-2-furoic 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: 88.0%

5-(3-methylphenyl)furan-2-carboxylic acid methyl ester (852145-99-4) → 5-(m-tolyl)furan-2-carboxylic acid (400744-57-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112669

Reference yield: 69.1%

methyl 5-bromo-2-furoate (2527-99-3) + m-tolylboronic acid (17933-03-8) → 5-(m-tolyl)furan-2-carboxylic acid (400744-57-2)

Guidance literature:

methyl 5-bromo-2-furoate; m-tolylboronic acid; With sodium carbonate; bis-triphenylphosphine-palladium(II) chloride; In isopropyl alcohol; for 5h; Reflux; Inert atmosphere;

With water; sodium hydroxide; In methanol; at 20 ℃;

With hydrogenchloride; In methanol; water; pH=2 - 3;

Reference yield:

methyl 5-bromo-2-furoate (2527-99-3) → 5-(m-tolyl)furan-2-carboxylic acid (400744-57-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Na₂CO₃ / Pd(PPh₃)4 / 1,2-dimethoxy-ethane / 100 °C

2: aq. LiOH / tetrahydrofuran

With lithium hydroxide; sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; 1,2-dimethoxyethane; 1: Suzuki coupling;

DOI:10.1016/j.bmcl.2007.04.022

upstream raw materials:

5-(3-methylphenyl)furan-2-carboxylic acid methyl ester

methyl 5-bromo-2-furoate

m-tolylboronic acid

(5-(methoxycarbonyl)furan-2-yl)boronic acid

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