2-(4-Bromo-2-methylphenoxy)acetic acid

Base Information

• Chemical Name: 2-(4-Bromo-2-methylphenoxy)acetic acid
• CAS No.: 6956-82-7
• Molecular Formula: C9H9 Br O3
• Molecular Weight: 245.07
• Hs Code.: 2918990090
• NSC Number: 65090
• DSSTox Substance ID: DTXSID20289890
• Wikidata: Q82027415
• Mol file: 6956-82-7.mol

Synonyms:2-(4-bromo-2-methylphenoxy)acetic acid;6956-82-7;(4-bromo-2-methylphenoxy)acetic acid;4-bromo-2-methylphenoxyacetic acid;NSC65090;Cambridge id 5939414;TimTec1_003040;Oprea1_378052;Oprea1_504296;SCHEMBL3198632;DTXSID20289890;HMS1542K04;BBL023606;NSC-65090;STK010578;AKOS000274282;VS-07461;CS-0280597;F79933;EN300-1627566;(4-Bromo-2-methylphenoxy)acetic acid, AldrichCPR;SR-01000223924;SR-01000223924-1

Chemical Property of 2-(4-Bromo-2-methylphenoxy)acetic acid

Chemical Property:

• Vapor Pressure: 2.2E-05mmHg at 25°C
• Boiling Point: 346.3°Cat760mmHg
• Flash Point: 163.3°C
• PSA: 46.53000
• Density: 1.56g/cm³
• LogP: 2.22090
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.97351
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Bromo-2-methylphenoxy)acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)Br)OCC(=O)O

Technology Process of 2-(4-Bromo-2-methylphenoxy)acetic acid

There total 6 articles about 2-(4-Bromo-2-methylphenoxy)acetic 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: 86.0%

o-methylphenoxyacetic acid (1878-49-5) → 4-bromo-2-methylphenoxyacetic acid (6956-82-7)

Guidance literature:

With bromine; acetic acid; aluminium; at 45 - 50 ℃; for 5h;

DOI:10.1134/S1070428014120082

Reference yield:

ethyl bromoacetate (105-36-2) → 4-bromo-2-methylphenoxyacetic acid (6956-82-7)

Guidance literature:

With ethanol; Erwaermen des Reaktionsgemisches mit wss. NaOH;

DOI:10.1021/ja01195a604

Reference yield:

(4-Bromo-2-methyl-phenoxy)-acetic acid methyl ester (2867-53-0) → 4-bromo-2-methylphenoxyacetic acid (6956-82-7)

Guidance literature:

With lithium hydroxide; In methanol; water; at 50 ℃; for 12h;

DOI:10.1021/acs.jafc.9b03109

upstream raw materials:

o-methylphenoxyacetic acid

ethyl bromoacetate

4-Bromo-2-methylphenol

(4-Bromo-2-methyl-phenoxy)-acetic acid methyl ester

Downstream raw materials:

(2,4-dibromo-6-methyl-phenoxy)-acetic acid

Refernces

• 1、 Wang, Da-Wei,Lin, Hong-Yan,He, Bo,Wu, Feng-Xu,Chen, Tao,Chen, Qiong,Yang, Wen-Chao,Yang, Guang-Fu. "An Efficient One-Pot Synthesis of 2-(Aryloxyacetyl)cyclohexane-1,3-diones as Herbicidal 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors". . p. 8986 - 8993. Retrieved 2016/12/09.