3-Chloro-4-methylphenol

Base Information

• Chemical Name: 3-Chloro-4-methylphenol
• CAS No.: 615-62-3
• Molecular Formula: C7H7ClO
• Molecular Weight: 142.585
• Hs Code.: 29089990
• European Community (EC) Number: 210-439-1
• NSC Number: 157351
• UNII: 47HY68GZ7Q
• DSSTox Substance ID: DTXSID9060655
• Nikkaji Number: J95.369E
• Wikidata: Q72454496
• Mol file: 615-62-3.mol

Synonyms:3-Chloro-4-methylphenol;615-62-3;Phenol, 3-chloro-4-methyl-;3-Chloro-p-cresol;p-Cresol, 3-chloro-;47HY68GZ7Q;EINECS 210-439-1;NSC 157351;NSC-157351;3-chloro-4-methyl-phenol;Clc1cc(O)ccc1C;MFCD00060319;NSC157351;UNII-47HY68GZ7Q;SCHEMBL305945;DTXSID9060655;3-Chloro-4-methylphenol, 97%;BBL100413;STL554207;AKOS005207136;AM62527;CS-W002279;AC-25979;AS-19460;BP-10404;C3333;FT-0647684;A19913;EN300-122509

Chemical Property of 3-Chloro-4-methylphenol

Chemical Property:

• Vapor Pressure: 0.0499mmHg at 25°C
• Melting Point: 55 °C
• Refractive Index: 1,403
• Boiling Point: 228 °C at 760 mmHg
• PKA: 9.30±0.18(Predicted)
• Flash Point: 88.5 °C
• PSA: 20.23000
• Density: 1.228 g/cm³
• LogP: 2.35400
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.0185425
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

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

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

Safty Information:

• Pictogram(s): C, T, Xi, Xn
• Hazard Codes: C,T,Xi,Xn
• Statements: 20/21/22-36/37/38-38-21/22-41-37/38
• Safety Statements: 23-36/37/39-28-26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)O)Cl
• Uses: 3-Chloro-4-methylphenol is used in preparation of (Carbonyl)benzylthiadiazoles as herbicides.

Technology Process of 3-Chloro-4-methylphenol

There total 8 articles about 3-Chloro-4-methylphenol 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: 28.0%

2-methylchlorobenzene (95-49-8) → 4-Chloro-3-methylphenol (59-50-7) + 2-Chlorobenzyl alcohol (17849-38-6) + 3-chloro-o-cresol (3260-87-5) + 3-chloro-4-methylphenol (615-62-3) + 2-chloro-m-cresol (608-26-4) + 2-chloro-6-methylphenol (87-64-9)

Guidance literature:

With wild type cytochrome P₄₅₀ CYP₁₀₂A₁ variants RLYF/A₃₃₀P; oxygen; NADPH; Enzymatic reaction;

DOI:10.1002/cctc.201700116

Reference yield: 14.0%

morpholine (110-91-8,99108-56-2) + 2,4-dichlorotoluene (95-73-8) → 5-chloro-2-methyl-phenol (5306-98-9) + 3-chloro-4-methylphenol (615-62-3) + 4-(3-chloro-4-methylphenyl)morpholine + 4-(5-chloro-2-methylphenyl)morpholine

Guidance literature:

With Adipic acid; N'-phenyloxalyl bishydrazide; copper diacetate; sodium acetate; cetyltrimethylammonim bromide; 2,5-hexanedione; potassium hydroxide; In water; at 110 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tet.2015.07.071

Reference yield:

2-methylchlorobenzene (95-49-8) → 4-Chloro-3-methylphenol (59-50-7) + 2-Chlorobenzyl alcohol (17849-38-6) + 3-chloro-o-cresol (3260-87-5) + 3-chloro-4-methylphenol (615-62-3) + 2-chloro-m-cresol (608-26-4)

Guidance literature:

With dinitrogen monoxide; In water; Rate constant; Product distribution; Mechanism; Ambient temperature; Irradiation; reaction with OH or SO₄^(2-) radicals;

DOI:10.1021/j100088a012

upstream raw materials:

2,4-dichlorotoluene

sodium methylate

3-chloro-p-toluidine

2-methylchlorobenzene

Downstream raw materials:

2-Methyl-benzoic acid 3-chloro-4-methyl-phenyl ester

2-chloro-4-methoxymethoxytoluene

3-Chloro-4-methylphenyl acetate

5-chloro-4-methyl-2-nitrophenol

Refernces

• 1、 Kurandina,Eliseenkov,Khaibulova,Petrov,Boyarskiy. "Copper-catalyzed C-N bond cross-coupling of aryl halides and amines in water in the presence of ligand derived from oxalyl dihydrazide: Scope and limitation". . p. 7931 - 7937. Retrieved 2015/09/15.
• 2、 Fischer, Alfred,Henderson, George N.,RayMahasay, Sumit. "ipso NITRATION. XXIX. NITRATION OF SUBSTITUTED 4-METHYLANISOLES AND PHENOLS". . p. 1233 - 1240. Retrieved 2007/10/02.