3-Chlorophenol

Base Information

• Chemical Name: 3-Chlorophenol
• CAS No.: 108-43-0
• Molecular Formula: C6H5ClO
• Molecular Weight: 128.558
• Hs Code.: 29081000
• European Community (EC) Number: 203-582-6
• ICSC Number: 0150
• NSC Number: 59700
• UN Number: 2020
• UNII: Z2Z7M2FTAD
• DSSTox Substance ID: DTXSID4024800
• Nikkaji Number: J368I
• Wikipedia: 3-Chlorophenol
• Wikidata: Q3973362
• Metabolomics Workbench ID: 52229
• ChEMBL ID: CHEMBL41172
• Mol file: 108-43-0.mol

Synonyms:3-chlorophenol;m-chlorophenol;m-monochlorophenol;meta-chlorophenol;meta-monochlorophenol

Chemical Property of 3-Chlorophenol

Chemical Property:

• Appearance/Colour: White to light yellow crystal
• Vapor Pressure: 0.109mmHg at 25°C
• Melting Point: 31-34 °C(lit.)
• Refractive Index: n20/D 1.563(lit.)
• Boiling Point: 214 °C at 760 mmHg
• PKA: 8.85(at 25℃)
• Flash Point: 76.9 °C
• PSA: 20.23000
• Density: 1.218 g/cm³
• LogP: 2.04560
• Storage Temp.: 2-8°C
• Solubility.: Soluble in ethanol and ether.
• Water Solubility.: 27.7 g/L (20 ºC)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 128.0028925
• Heavy Atom Count: 8
• Complexity: 74.9
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

3-Chlorophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 20/21/22-51/53
• Safety Statements: 28-61-28A

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Chlorophenols
• Canonical SMILES: C1=CC(=CC(=C1)Cl)O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract.
• Uses: 3-Chlorophenol is a halophenol with antifungal activity. 3-Chlorophenol is commonly used as a building block in the preparation of variety of biologically active compounds. Studies suggest that 3-Chlo rophenol can be used in the regeneration of vegetal activated carbons. 3-Chlorophenol is widely used in the pharmaceutical, dyes and organic synthesis industry. It is an important intermediate in the synthesis of chemicals. 3-Chlorophenol is generally used in building various polycyclic aromatic systems. It is also employed in palladium-catalyzed coupling reactions to synthesize aryl intermediates in synthetic organic chemistry.

Technology Process of 3-Chlorophenol

There total 153 articles about 3-Chlorophenol 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:

nitrobenzene (98-95-3,26969-40-4) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 3-monochlorophenol (108-43-0) + 2-monochlorophenol (95-57-8) + meta-nitrophenol (554-84-7) + 4-chloro-phenol (106-48-9,82344-39-6) + 2-hydroxynitrobenzene (88-75-5,78813-12-4)

Guidance literature:

With sodium persulfate; water; oxygen; chlorobenzene; at 25 ℃; for 240h; Product distribution; other temp.: 80 degC, other time: 1 h; without O₂;

DOI:10.1021/jo00168a014

Reference yield:

chlorobenzene (108-90-7) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 3-monochlorophenol (108-43-0) + 2-monochlorophenol (95-57-8) + meta-nitrophenol (554-84-7) + 4-chloro-phenol (106-48-9,82344-39-6) + 2-hydroxynitrobenzene (88-75-5,78813-12-4)

Guidance literature:

With sodium persulfate; water; oxygen; nitrobenzene; at 25 ℃; for 240h; Product distribution; Mechanism; other temp.: 80 degC, other time: 1 h; without O₂; without PhNO₂;

DOI:10.1021/jo00168a014

Reference yield:

Hexadecanoic acid 3-chloro-phenyl ester (99052-99-0) → 3-monochlorophenol (108-43-0) + 1-hexadecylcarboxylic acid (57-10-3)

Guidance literature:

With sodium hydrogencarbonate; sodium carbonate; In water; dimethyl sulfoxide; at 45 ℃; Rate constant; effect of DMSO ratio;

DOI:10.1021/ja00311a075

upstream raw materials:

3-chlorobenzenediazonium

3-chloro-aniline

1,3-Dichlorobenzene

2,2,2-trifluoroethanol

Downstream raw materials:

2-(3-chlorophenoxy)ethanol

3-(3-chloro-phenoxy)-propionic acid

3,3'-dichlorodiphenylamine

3-chlorophenyl laurate

Refernces

• 1、 Vysokikh,Yagodovskaya,Savilov,Lunin. "The interaction of ozone with chlorobenzene". . p. 878 - 882. Retrieved 2007.
• 2、 Mulakayala, Naveen,Ismail,Kumar, Kottur Mohan,Rapolu, Rajesh Kumar,Kandagatla, Bhaskar,Rao, Pallavi,Oruganti, Srinivas,Pal, Manojit. "Catalysis by Amberlite IR-120 resin: A rapid and green method for the synthesis of phenols from arylboronic acids under metal, ligand, and base-free conditions". . p. 6004 - 6007,4. Retrieved 2012.
• 3、 -. "Aryl phenol compound as well as synthesis method and application thereof". Paragraph 0071-0074. . Retrieved 2021/05/12.
• 4、 Hegde, M. S.,Prasanna,Usha, K. M.. "Highly recyclable Ti0.97Ni0.03O1.97catalyst coated on cordierite monolith for efficient transformation of arylboronic acids to phenols and reduction of 4-nitrophenol". supporting information. p. 14223 - 14234. Retrieved 2021/10/25.