2,4,6-Trichloroanisole

Base Information

• Chemical Name: 2,4,6-Trichloroanisole
• CAS No.: 87-40-1
• Molecular Formula: C7H5 Cl3 O
• Molecular Weight: 211.475
• Hs Code.: 2909309090
• European Community (EC) Number: 201-743-5
• NSC Number: 35142
• UNII: 31O3X41254
• DSSTox Substance ID: DTXSID9073886
• Nikkaji Number: J4.277C
• Wikipedia: 2,4,6-trichloroanisole,6-Trichloroanisole
• Wikidata: Q209191
• Metabolomics Workbench ID: 43954
• Mol file: 87-40-1.mol

Synonyms:2,4,6-trichloroanisole;methyl 2,4,6-trichlorophenyl ether;trichloroanisole

Chemical Property of 2,4,6-Trichloroanisole

Chemical Property:

• Appearance/Colour: white or off-white fibrous powder
• Vapor Pressure: 0.0436mmHg at 25°C
• Melting Point: 60-62 °C(lit.)
• Refractive Index: 1.5510 (estimate)
• Boiling Point: 132 °C28 mm Hg(lit.)
• Flash Point: 11 °C
• PSA: 9.23000
• Density: 1.416g/cm³
• LogP: 3.65540
• Storage Temp.: room temp
• Solubility.: benzene: soluble(lit.)
• Water Solubility.: 13.2mg/L(25 oC)
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 209.940598
• Heavy Atom Count: 11
• Complexity: 119

Purity/Quality:

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

2,4,6-Trichloroanisole >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,F
• Hazard Codes: Xn,T,F
• Statements: 22-36-39/23/24/25-23/24/25-11
• Safety Statements: 26-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1Cl)Cl)Cl
• Uses: Dyeing auxiliary for polyester fabrics. 2,4,6-Trichloroanisole is used in method for reducing odor in room in remodeling work by removing causative substances.

Technology Process of 2,4,6-Trichloroanisole

There total 21 articles about 2,4,6-Trichloroanisole 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: 99.0%

carbonic acid dimethyl ester (616-38-6) + 2,4,6-Trichlorophenol (88-06-2,67471-29-8) → 2,4,6-trichloroanisole (87-40-1)

Guidance literature:

With N-butyl-4-methylpyridinium bromide; at 170 ℃; for 0.5h; chemoselective reaction; Inert atmosphere; Ionic liquid; Green chemistry;

DOI:10.1016/j.molliq.2015.05.028

Reference yield: 87.0%

methoxybenzene (100-66-3) → 2,4,6-trichloroanisole (87-40-1)

Guidance literature:

With lead(IV) acetate; tin(IV) chloride; In trifluoroacetic acid; for 12h;

DOI:10.1016/0040-4020(96)00433-4

Reference yield: 86.0%

methoxybenzene (100-66-3) → 1,3-dichloro-4-methoxybenzene (553-82-2) + 2,6-dichloro-1,4-benzoquinone (697-91-6) + 2,4,6-trichloroanisole (87-40-1)

Guidance literature:

With hydrogenchloride; sodium chlorate; In water; acetic acid; at 20 ℃; for 1h;

DOI:10.5012/bkcs.2011.32.2.472

upstream raw materials:

methanol

sodium 2,4,6-trichlorophenolate

2,4,6-trichloro-3-methoxy-benzaldehyde

methoxybenzene

Downstream raw materials:

chloromethyl-(2,4,6-trichloro-phenyl)-ether

2,4,6-trichloro-3-nitroanisole

2,4,6-trichloro-3,5-dinitro-anisole

4-chloromethoxybenzene

Refernces

• 1、 Mendo?a, Gabriela Fonseca,Senra, M?nica Rufino,Esteves, Pierre M.,De Mattos, Marcio C.S.. "Trichloroisocyanuric acid in 98% sulfuric acid: A superelectrophilic medium for chlorination of deactivated arenes". experimental part. p. 176 - 181. Retrieved 2012/04/04.
• 2、 Mara?, Nenad,Polanc, Slovenko,Ko?evar, Marijan. "Microwave-assisted methylation of phenols with tetramethylammonium chloride in the presence of K2CO3 or Cs2CO3". experimental part. p. 11618 - 11624. Retrieved 2009/04/05.