4-(4-Chloro-2-methylphenoxy)butanoic acid

Base Information

• Chemical Name: 4-(4-Chloro-2-methylphenoxy)butanoic acid
• CAS No.: 94-81-5
• Molecular Formula: C11H13 Cl O3
• Molecular Weight: 228.675
• Hs Code.: 29189900
• European Community (EC) Number: 202-365-3
• NSC Number: 102796
• UNII: OA1Z4N1842
• DSSTox Substance ID: DTXSID4024193
• Nikkaji Number: J71.652I
• Wikipedia: MCPB
• Wikidata: Q424951
• ChEMBL ID: CHEMBL3187228
• Mol file: 94-81-5.mol

Synonyms:2-methyl-4-chlorophenoxy gamma-butyric acid;2-methyl-4-chlorophenoxy gamma-butyric acid, sodium salt;4-(4-chloro-2-methylphenoxy)butyric acid;MCPB;MCPB-sodium;Tropotox

Chemical Property of 4-(4-Chloro-2-methylphenoxy)butanoic acid

Chemical Property:

• Appearance/Colour: clear colorless to slightly brown liquid
• Vapor Pressure: 2.39E-05mmHg at 25°C
• Melting Point: 101-102℃ (ligroine )
• Refractive Index: 1.4530 (estimate)
• Boiling Point: 393.1°Cat760mmHg
• PKA: 4.58±0.10(Predicted)
• Flash Point: 191.5°C
• PSA: 46.53000
• Density: 1.23g/cm³
• LogP: 2.89200
• Storage Temp.: 0-6°C
• Water Solubility.: 44mg/L(room temperature)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 228.0553220
• Heavy Atom Count: 15
• Complexity: 208

Purity/Quality:

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

MCPB ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Toxic by ingestion.
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Herbicides, Chlorophenoxy
• Canonical SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
• Uses: MCPB is used for research regarding herbicides to control weed in crop field. Herbicide.

Technology Process of 4-(4-Chloro-2-methylphenoxy)butanoic acid

There total 13 articles about 4-(4-Chloro-2-methylphenoxy)butanoic 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: 73.0%

carbon dioxide (124-38-9,18923-20-1) + 1-(3-bromopropoxy)-4-chloro-2-methylbenzene (50912-62-4) → MCPB (94-81-5)

Guidance literature:

With manganese; (1,2-dimethoxyethane)dichloronickel(II); 2,9-diethyl-1,10-phenanthroline; In N,N-dimethyl acetamide; at 20 ℃; for 12h; under 760.051 Torr; Schlenk technique;

DOI:10.1021/ja5064586

Reference yield: 61.0%

carbon dioxide (124-38-9,18923-20-1) + 1-(3-bromopropoxy)-4-chloro-2-methylbenzene (50912-62-4) + potassium carbonate (584-08-7) → MCPB (94-81-5)

Guidance literature:

With nickel(II) bromide dimethoxyethane; 2.9-dimethyl-1,10-phenanthroline; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; C₆₀H₃₆N₂; In N,N-dimethyl-formamide; at 20 ℃; for 24h; Molecular sieve; Irradiation;

DOI:10.1002/anie.201706724

Reference yield:

4-chloro-2-methylphenoxybutanol → MCPB (94-81-5)

Guidance literature:

With oxygen; silver(l) oxide; In water; at 95 - 110 ℃; under 4500.45 Torr;

upstream raw materials:

4-butanolide

sodium 4-chloro-2-methyl-phenolate

1-(3-bromopropoxy)-4-chloro-2-methylbenzene

carbon dioxide

Downstream raw materials:

4-(4-chloro-2-methyl-phenoxy)-butyryl chloride

vincamin

5-(4-chlorophenyl)-2-pyridylamine-1-oxide

7-chloro-9-methyl-3,4-dihydro-2H-1-benzoxepin-5-one