4-(4-Chlorophenoxy)butanoic acid

Base Information

• Chemical Name: 4-(4-Chlorophenoxy)butanoic acid
• CAS No.: 3547-07-7
• Molecular Formula: C10H11ClO3
• Molecular Weight: 214.649
• Hs Code.: 2918990090
• NSC Number: 190562
• DSSTox Substance ID: DTXSID70188980
• Nikkaji Number: J7.965K
• Wikidata: Q81985514
• Mol file: 3547-07-7.mol

Synonyms:4-(4-Chlorophenoxy)butanoic acid;3547-07-7;4-(p-Chlorophenoxy)butyric acid;4-(4-Chloro-phenoxy)-butyric acid;4-CPB;4-(4-Chlorophenoxy)butyric acid;Butanoic acid, 4-(4-chlorophenoxy)-;.gamma.-(4-Chlorophenoxy)butyric acid;Butyric acid, 4-(p-chlorophenoxy)-;4-(4-CPB);MFCD00040911;4-(4-Chlorophenoxy)butanoicacid;NSC190562;SCHEMBL120716;4-(4-Chlorphenoxy)-buttersaure;DTXSID70188980;SIYAHZSHQIPQLY-UHFFFAOYSA-N;HMS1699L07;AMY30277;STK317888;4-(P-CHLOROPHENOXY)BUTYRICACID;AKOS000104438;DS-5725;NSC 190562;NSC-190562;NCGC00339309-01;4-(4-CHLOROPHENOXY) BUTYRIC ACID;BB 0258574;CS-0158409;FT-0616843;FT-0616844;EN300-44054;W16999;AB00700036-03;F3284-8001;Z274553116

Chemical Property of 4-(4-Chlorophenoxy)butanoic acid

Chemical Property:

• Vapor Pressure: 1.49E-06mmHg at 25°C
• Melting Point: 120 °C
• Refractive Index: 1.5390 (estimate)
• Boiling Point: 383.1 °C at 760 mmHg
• PKA: 4.58±0.10(Predicted)
• Flash Point: 185.5 °C
• PSA: 46.53000
• Density: 1.266 g/cm³
• LogP: 2.58360
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 0.11g/L(25 oC)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 214.0396719
• Heavy Atom Count: 14
• Complexity: 176

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Chlorophenoxy)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCCCC(=O)O)Cl

Technology Process of 4-(4-Chlorophenoxy)butanoic acid

There total 9 articles about 4-(4-Chlorophenoxy)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:

4-chloro-phenol (106-48-9,82344-39-6) → γ-(4-chlorophenoxy)-butyric acid (3547-07-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / dimethyl sulfoxide

2: sodium hydroxide

With potassium carbonate; sodium hydroxide; In dimethyl sulfoxide;

DOI:10.1021/acs.jafc.6b02032

Reference yield:

4-butanolide (96-48-0) + sodium 4-chlorophenolate (1193-00-6) → γ-(4-chlorophenoxy)-butyric acid (3547-07-7)

Guidance literature:

With butan-1-ol; at 160 ℃;

Reference yield:

Ethyl 4-bromobutyrate (2969-81-5) + 4-chloro-phenol (106-48-9,82344-39-6) → γ-(4-chlorophenoxy)-butyric acid (3547-07-7)

Guidance literature:

Ethyl 4-bromobutyrate; 4-chloro-phenol; With potassium carbonate; Reflux;

With water; In tetrahydrofuran; methanol; Alkaline conditions;

DOI:10.3390/biom11010055

upstream raw materials:

4-butanolide

sodium 4-chlorophenolate

ethanol

4-chlorophenoxyethyl 4-toluenesulfonate

Downstream raw materials:

7-chloro-3,4-dihydrobenzo[b]oxepin-5(2H)-one

7-chloro-4-(4-methoxybenzylidene)-3,4-dihydrobenzo[b]oxepin-5(2H)-one

1-(7-chloro-2,3,4,5-tetrahydro-5-oxobenzo[b]oxepin-4-yl)-5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

2-phenyl-4,4',5,6-tetrahydro-1'-chlorobenzo[4',3':2,3]oxepino[4,5-c]pyridazin-3(2H)one

Refernces

• 1、 Wang, Wei,Zhang, Sha-Sha,Zhou, Yuan,Peng, Hao,He, Hong-Wu,Lu, Xing-Tao. "Synthesis and Herbicidal Activity of α-(Substituted Phenoxybutyryloxy or Valeryloxy)alkylphosphonates and 2-(Substituted Phenoxybutyryloxy)alkyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one". . p. 6911 - 6915. Retrieved 2016/10/03.
• 2、 -. "Herbicides comprising benzoylcyclohexanediones and safeners". . . Retrieved 2008/06/13.