5-(4-Chlorophenyl)-2-methylfuran-3-carboxylic acid

Base Information

• Chemical Name: 5-(4-Chlorophenyl)-2-methylfuran-3-carboxylic acid
• CAS No.: 111787-89-4
• Molecular Formula: C12H9 Cl O3
• Molecular Weight: 236.655
• Hs Code.: 2932190090
• DSSTox Substance ID: DTXSID40372455
• Wikidata: Q82160174
• ChEMBL ID: CHEMBL1438047
• Mol file: 111787-89-4.mol

Synonyms:111787-89-4;5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-3-furoic acid;Maybridge1_008585;MLS000850960;5-(4-chlorophenyl)-2-methyl-3-furancarboxylic acid;SCHEMBL1326529;CHEMBL1438047;HMS565O05;DTXSID40372455;HUQOLZUHGMRQFS-UHFFFAOYSA-N;HMS2779N15;MFCD00275560;STK950407;AKOS002324586;CCG-251589;LS-07917;SMR000456977;CS-0207105;FT-0619645;5-(4-CHLOROPHENYL)-2-METHYL-3-FUROICACID;5-(4-chlorophenyl)-2-methyl-3-furoic acid, AldrichCPR

Chemical Property of 5-(4-Chlorophenyl)-2-methylfuran-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.42E-06mmHg at 25°C
• Melting Point: 229-232°C
• Boiling Point: 383.7°Cat760mmHg
• PKA: 4.21±0.26(Predicted)
• Flash Point: 185.9°C
• PSA: 50.44000
• Density: 1.327g/cm³
• LogP: 3.60660
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.0240218
• Heavy Atom Count: 16
• Complexity: 261

Purity/Quality:

98%min ^*data from raw suppliers

5-(4-Chlorophenyl)-2-methylfuran-3-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:
• Hazard Codes: Xn
• Statements: 34-36-22
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(O1)C2=CC=C(C=C2)Cl)C(=O)O

Technology Process of 5-(4-Chlorophenyl)-2-methylfuran-3-carboxylic acid

There total 3 articles about 5-(4-Chlorophenyl)-2-methylfuran-3-carboxylic 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: 55.0%

ethyl 5-(4-chlorophenyl)-2-methylfuran-3-carboxylate (111787-84-9) → 2-methyl-5-(4-chlorophenyl)-furan-3-carboxylic acid (111787-89-4)

Guidance literature:

With sodium; In ethanol; for 24h; Heating;

Reference yield:

2-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-oxo-butyric acid ethyl ester (111787-82-7) → 2-methyl-5-(4-chlorophenyl)-furan-3-carboxylic acid (111787-89-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 49 percent / 12 M hydrochloric acid / ethanol / 24 h / Heating

2: 55 percent / pieces of sodium / ethanol / 24 h / Heating

With hydrogenchloride; sodium; In ethanol;

Reference yield:

4-chlorobenzoylmethyl bromide (536-38-9) → 2-methyl-5-(4-chlorophenyl)-furan-3-carboxylic acid (111787-89-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) sodium pellets / 1.) toluene, room temp., 3 days, 2.) toluene, 0 deg C, 1 h then room temp., 1 day

2: 49 percent / 12 M hydrochloric acid / ethanol / 24 h / Heating

3: 55 percent / pieces of sodium / ethanol / 24 h / Heating

With hydrogenchloride; sodium; In ethanol;

upstream raw materials:

ethyl 5-(4-chlorophenyl)-2-methylfuran-3-carboxylate

2-[2-(4-chlorophenyl)-2-oxo-ethyl]-3-oxo-butyric acid ethyl ester

4-chlorobenzoylmethyl bromide

Downstream raw materials:

ethyl 5-(4-chlorophenyl)-2-methylfuran-3-carboxylate

[5-(4-Chlorophenyl)-2-methyl-furan-3-yl]methanol

Refernces