2-Benzyl-4-chlorophenol

Base Information

• Chemical Name: 2-Benzyl-4-chlorophenol
• CAS No.: 120-32-1
• Deprecated CAS: 144246-47-9,8013-49-8
• Molecular Formula: C13H11ClO
• Molecular Weight: 218.683
• Hs Code.: 29081000
• European Community (EC) Number: 204-385-8
• NSC Number: 59989
• UN Number: 3077
• UNII: 7560BB0BO3
• DSSTox Substance ID: DTXSID5020154
• Nikkaji Number: J39.614A
• Wikidata: Q22829551
• NCI Thesaurus Code: C65342
• Metabolomics Workbench ID: 162570
• ChEMBL ID: CHEMBL1328919
• Mol file: 120-32-1.mol

Synonyms:2-benzyl-4-chlorophenol;chlorofene;chlorophene;clorofene;clorophene;clorophene potassium salt;clorophene sodium salt;o-benzyl-p-chlorophenol;ortho-benzyl-para-chlorophenol;Orthosan

Chemical Property of 2-Benzyl-4-chlorophenol

Chemical Property:

• Appearance/Colour: white to light tan or pink flakes or white crystals
• Melting Point: 46-49 °C(lit.)
• Refractive Index: 1.5260 (estimate)
• Boiling Point: 339.6 °C at 760 mmHg
• PKA: 9.81±0.43(Predicted)
• Flash Point: 159.2 °C
• PSA: 20.23000
• Density: 1.22 g/cm³
• LogP: 3.63640
• Storage Temp.: Store below +30°C.
• Solubility.: 0.12g/l
• Water Solubility.: <0.1 g/100 mL at 16℃
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 218.0498427
• Heavy Atom Count: 15
• Complexity: 189
• Transport DOT Label: Class 9

Purity/Quality:

99% ^*data from raw suppliers

Chlorophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, N
• Hazard Codes: Xn,N
• Statements: 22-37/38-41-50/53-51/53-36/37/38
• Safety Statements: 26-39-60-61-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Polyaromatics
• Canonical SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O
• Uses: In household, hospital and veterinary disinfectant preparations. Used in soaps, anionic detergents, cosmetics and aerosol spray products. It is a useful biochemical for proteomics research.

Technology Process of 2-Benzyl-4-chlorophenol

There total 20 articles about 2-Benzyl-4-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: 88.0%

4-chloro-phenol (106-48-9,82344-39-6) + benzyl alcohol (100-51-6,185532-71-2) → chlorophene (120-32-1)

Guidance literature:

With sulfated zirconia; at 140 ℃; for 1.5h;

DOI:10.1080/00397910802139387

Reference yield: 25.0%

4-chloro-phenol (106-48-9,82344-39-6) + benzyl N-phenyl-sulfamoylcarbamate (497949-70-9) → chlorophene (120-32-1) + 4-chlorophenyl benzyl ether (7700-27-8)

Guidance literature:

at 120 ℃; for 5h;

DOI:10.1021/ol0272489

Reference yield: 1.2%

benzyl bromide (100-39-0) + 4-chloro-phenol (106-48-9,82344-39-6) → chlorophene (120-32-1) + 2,6-dibenzyl-4-chlorophenol (40395-08-2)

Guidance literature:

With zinc(II) chloride; at 60 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.bmcl.2016.05.002

upstream raw materials:

o-Benzylphenol

4-chlorophenyl benzyl ether

benzyl chloride

sodium 4-chlorophenolate

Downstream raw materials:

hexane-1,6-disulfonic acid bis-(2-benzyl-4-chloro-phenyl ester)

diethyl-thiocarbamic acid O-(2-benzyl-4-chloro-phenyl ester)

2-benzyl-4,6-dichloro-phenol

o-Benzylphenol

Refernces

• 1、 Yadav, Ganapati D.,Pathre, Ganesh S.. "Zirconia-modified superacid UDCaT-5: An efficient and versatile catalyst for alkylation reactions under solvent-free conditions". . p. 2684 - 2691. Retrieved 2008/12/22.
• 2、 Sefkow, Michael,Buchs, Jens. "Uncatalyzed Friedel-Crafts alkylation of aromatic compounds through reactive benzyl cations generated from N-sulfamoylcarbamates". . p. 193 - 196. Retrieved 2007/10/03.