3-Chloro-4-hydroxybenzoic acid

Base Information

• Chemical Name: 3-Chloro-4-hydroxybenzoic acid
• CAS No.: 3964-58-7
• Molecular Formula: C7H5ClO3
• Molecular Weight: 172.568
• Hs Code.: 29182900
• European Community (EC) Number: 223-574-6
• NSC Number: 21186
• UNII: 4WF3LNJ6Q5
• DSSTox Substance ID: DTXSID50192747
• Nikkaji Number: J208.265I
• Wikidata: Q27458813
• Metabolomics Workbench ID: 107695
• Mol file: 3964-58-7.mol

Synonyms:3-chloro-4-hydroxybenzoate

Chemical Property of 3-Chloro-4-hydroxybenzoic acid

Chemical Property:

• Appearance/Colour: very slightly beige fluffy powder
• Vapor Pressure: 6.65E-05mmHg at 25°C
• Melting Point: 171-173 °C
• Refractive Index: 1.4580 (estimate)
• Boiling Point: 330.5 °C at 760 mmHg
• PKA: 4.20±0.10(Predicted)
• Flash Point: 153.7 °C
• PSA: 57.53000
• Density: 1.536 g/cm³
• LogP: 1.74380
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.9927217
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Chloro-4-hydroxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Cl)O

Technology Process of 3-Chloro-4-hydroxybenzoic acid

There total 28 articles about 3-Chloro-4-hydroxybenzoic 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: 84.0%

4-hydroxy-benzoic acid (99-96-7) → 3-chloro-4-hydroxybenzoic acid (3964-58-7)

Guidance literature:

With N-chloro-succinimide; titanium tetrachloride; In ethyl acetate; at 20 ℃; for 2h;

Reference yield: 71.5%

2-chloro-4-trifluoromethylphenol (35852-58-5) → 3-chloro-4-hydroxybenzoic acid (3964-58-7)

Guidance literature:

With water; potassium hydroxide; at 30 - 100 ℃; for 5h; Reagent/catalyst;

Reference yield:

2,4-dinitrophenyl 4-hydroxy-3-chlorobenzoate (95741-35-8) → 2,4-Dinitrophenol (51-28-5) + 3-chloro-4-hydroxybenzoic acid (3964-58-7)

Guidance literature:

With water; at 25 ℃; Rate constant; pH 7-13;

DOI:10.1021/jo00211a016

upstream raw materials:

tetrachloromethane

2-monochlorophenol

2-chloro-4-cyanophenol

methyl 4-hydroxy-3-chlorobenzoate

Downstream raw materials:

methyl 4-hydroxy-3-chlorobenzoate

3-chloro-4-hydroxy-benzoic acid propyl ester

ethyl 3-chloro-4-hydroxybenzoate

3,4-Dihydroxybenzoic acid

Refernces

• 1、 -. "Synthesis method of 3-chloro-4-hydroxybenzoic acid". Paragraph 0012-0016. . Retrieved 2019/11/04.
• 2、 Derkach,Novikova,Gorecka. "Banana-shaped liquid crystals based on 2,7-dihydroxynaphthalene derivatives". . p. 577 - 583. Retrieved 2015/05/13.