2-(2-Bromophenyl)-2-methylpropanoic acid

Base Information

• Chemical Name: 2-(2-Bromophenyl)-2-methylpropanoic acid
• CAS No.: 113948-00-8
• Molecular Formula: C10H11BrO2
• Molecular Weight: 243.09714
• Hs Code.: 2916399090
• European Community (EC) Number: 828-127-4
• DSSTox Substance ID: DTXSID40556011
• Nikkaji Number: J2.211.738F
• Wikidata: Q82437475
• Mol file: 113948-00-8.mol

Synonyms:2-(2-Bromophenyl)-2-methylpropanoic acid;113948-00-8;2-(2-Bromophenyl)-2-methylpropionic acid;SCHEMBL3136256;DTXSID40556011;AKOS012126356;KS-6794;2-(2-Bromophenyl)-2-methylpropanoicacid;CS-0236480;EN300-171296;G51046;Z1020847950

Chemical Property of 2-(2-Bromophenyl)-2-methylpropanoic acid

Chemical Property:

• Boiling Point: 321.1±17.0 °C(Predicted)
• PKA: 4.14±0.10(Predicted)
• PSA: 37.30000
• Density: 1.456±0.06 g/cm3(Predicted)
• LogP: 2.81130
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 241.99424
• Heavy Atom Count: 13
• Complexity: 201

Purity/Quality:

97% ^*data from raw suppliers

2-(2-Bromophenyl)-2-methylpropanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C1=CC=CC=C1Br)C(=O)O

Technology Process of 2-(2-Bromophenyl)-2-methylpropanoic acid

There total 4 articles about 2-(2-Bromophenyl)-2-methylpropanoic 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: 53.0%

methyl 2-(2-bromophenyl)-2-methylpropanoate (177748-63-9) → 2-bromo-α,α-dimethylbenzeneacetic acid (113948-00-8)

Guidance literature:

methyl 2-(2-bromophenyl)-2-methylpropanoate; With sodium hydroxide; In ethanol; water; for 18h; Reflux;

With hydrogenchloride; In ethanol; water; pH=2;

DOI:10.1055/s-0030-1260328

Reference yield:

ortho-bromophenylacetic acid (18698-97-0) + methyl iodide (74-88-4) → 2-bromo-α,α-dimethylbenzeneacetic acid (113948-00-8)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction;

DOI:10.1021/ja00076a022

Reference yield:

2-bromo-α-methylbenzeneacetic acid (153184-13-5) + methyl iodide (74-88-4) → 2-bromo-α,α-dimethylbenzeneacetic acid (113948-00-8)

Guidance literature:

2-bromo-α-methylbenzeneacetic acid; methyl iodide; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at 0 - 23 ℃; Inert atmosphere;

In water; Inert atmosphere; Acidic conditions;

DOI:10.1021/om100420z

upstream raw materials:

ortho-bromophenylacetic acid

methyl iodide

2-bromo-α-methylbenzeneacetic acid

methyl 2-(2-bromophenyl)-2-methylpropanoate

Downstream raw materials:

C₁₄H₂₀BrNO₂

4,4-dimethyl-2-(2-(2-bromophenyl)propan-2-yl)oxazoline

2-(2-bromophenyl)-N-methoxy-2-methylpropanamide

2-bromo-α,α-dimethyl-N-(1-methylethyl)benzeneacetamide

Refernces

• 1、 Kukosha, Tatyana,Trufilkina, Nadezhda,Katkevics, Martins. "Synthesis of N-alkoxyindol-2-ones by copper-catalyzed intramolecular N-arylation of hydroxamates". supporting information; experimental part. p. 2525 - 2528. Retrieved 2011/11/13.
• 2、 Beak, Peter,Kerrick, Shawn T.,Gallagher, Donald J.. "Directed lithiations: The effect of varying directing group orientation on competitive efficiencies for a series of tertiary amide, secondary amide, and alkoxide directed ortho lithiations". . p. 10628 - 10636. Retrieved 2007/10/02.