3-Chlorobenzoic acid

Base Information

• Chemical Name: 3-Chlorobenzoic acid
• CAS No.: 535-80-8
• Molecular Formula: C7H5ClO2
• Molecular Weight: 156.569
• Hs Code.: 29163900
• European Community (EC) Number: 208-618-4
• NSC Number: 8443
• UNII: 02UOJ7064K
• DSSTox Substance ID: DTXSID9024770
• Nikkaji Number: J43.164H
• Wikipedia: 3-Chlorobenzoic_acid
• Wikidata: Q2823210
• Metabolomics Workbench ID: 37861
• ChEMBL ID: CHEMBL20563
• Mol file: 535-80-8.mol

Synonyms:3-chlorobenzoate;3-chlorobenzoic acid;m-chlorobenzoic acid;meta-chlorobenzoate

Chemical Property of 3-Chlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00171mmHg at 25°C
• Melting Point: 153-157 °C(lit.)
• Boiling Point: 281.3 °C at 760 mmHg
• PKA: 3.83±0.10(Predicted)
• Flash Point: 123.9 °C
• PSA: 37.30000
• Density: 1.374 g/cm³
• LogP: 2.03820
• Water Solubility.: <0.1 g/100 mL at 19.5℃
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.9978071
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:
• Safety Statements: S26:; S37/39:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=O)O
• General Description: 3-Chlorobenzoic acid serves as a key precursor in the synthesis of biologically active thiourea derivatives, particularly in the development of urease inhibitors. In this study, its derivative, N,N′-disubstituted thioureas, was efficiently synthesized via microwave-assisted parallel synthesis, significantly reducing reaction times. Among the synthesized compounds, one exhibited notable urease inhibition, highlighting the potential of 3-chlorobenzoic acid-derived thioureas in medicinal chemistry.

Technology Process of 3-Chlorobenzoic acid

There total 232 articles about 3-Chlorobenzoic 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: 100.0%

m-Chlorobenzaldehyde (587-04-2) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With cobalt(II) 2,9,16,23-phthalocyanine tetrasulfonic acid; In water; acetonitrile; at 20 ℃; for 150h; under 760.051 Torr; UV-irradiation;

DOI:10.1007/s11243-018-0281-x

Reference yield: 99.0%

m-chlorobenzyl alcohol (873-63-2) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With Oxone; potassium bromide; In water; acetonitrile; at 20 ℃; for 24h; Reagent/catalyst; Solvent;

DOI:10.1021/jo5008064

Reference yield: 98.0%

1-(m-Chlorophenyl)ethanol (120121-01-9,135145-34-5,6939-95-3) → 3-chlorobenzoate (535-80-8)

Guidance literature:

With sodium nitrate; water; oxygen; In dimethyl sulfoxide; at 130 ℃; for 24h;

DOI:10.1002/anie.201908788

upstream raw materials:

n-butyllithium

3-iodochlorobenzene

1-methyl-4-nitrosobenzene

3-chloro-benzoic acid bromoamide

Downstream raw materials:

1,2-bis-(3-chloro-benzoyloxy)-ethane

3-chloro-N-[(4-methoxyphenyl)methyl]benzamide

2-(3-chloro-phenyl)-1H-benzoimidazole

2-oxo-2-phenylethyl m-chlorobenzoate

Refernces

Solution-phase microwave assisted parallel synthesis, biological evaluation and in silico docking studies of N,N′-disubstituted thioureas derived from 3-chlorobenzoic acid

10.1016/j.bmc.2016.07.042

This research study on the microwave-assisted parallel synthesis, biological evaluation, and in silico docking studies of N,N'-disubstituted thioureas derived from 3-chlorobenzoic acid. The purpose of the study was to develop a library of 38 N,N-disubstituted thiourea analogues using a facile and efficient microwave-assisted solution-phase synthesis protocol, which significantly reduced the reaction time from the conventional 8-12 hours to just 1.5-2.0 minutes. The synthesized compounds were characterized using physico-analytical techniques and were screened for their in vitro urease inhibition activities, with compound 16 showing the most significant activity.

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