2-(4-Tert-butylphenyl)-2-oxoacetic acid

Base Information

• Chemical Name: 2-(4-Tert-butylphenyl)-2-oxoacetic acid
• CAS No.: 7099-90-3
• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.241
• European Community (EC) Number: 865-111-6
• DSSTox Substance ID: DTXSID001250381
• Mol file: 7099-90-3.mol

Synonyms:2-(4-tert-butylphenyl)-2-oxoacetic acid;7099-90-3;2-(4-(tert-Butyl)phenyl)-2-oxoacetic acid;4-tert-Butylbenzoylformicacid;4-tert-Butylbenzoylformic acid;SCHEMBL4164594;DTXSID001250381;AKOS009312649;CS-0251634;EN300-55476;F80266;4-(1,1-Dimethylethyl)-alpha-oxobenzeneacetic acid;4-(1,1-dimethylethyl)-alpha-oxo-Benzeneacetic acid;Z381360866

Chemical Property of 2-(4-Tert-butylphenyl)-2-oxoacetic acid

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 255

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-(4-Tert-butylphenyl)-2-oxoacetic acid

There total 7 articles about 2-(4-Tert-butylphenyl)-2-oxoacetic 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: 91.0%

1-[4-(tert-butyl)phenyl]ethane-1,2-diol (1044695-85-3) → 2-(4-(tert-butyl)phenyl)-2-oxoacetic acid (7099-90-3)

Guidance literature:

With acetic acid; sodium nitrite; In water; acetonitrile; at 20 ℃; for 18h;

DOI:10.1021/acs.joc.0c01302

Reference yield: 89.0%

4'-t-butylacetophenone (943-27-1) → 2-(4-(tert-butyl)phenyl)-2-oxoacetic acid (7099-90-3)

Guidance literature:

With pyridine; selenium(IV) oxide; at 110 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201809601

Reference yield: 79.5%

4-tert-butyl-2-(hydroxyimino)-2-phenylacetonitrile → 2-(4-(tert-butyl)phenyl)-2-oxoacetic acid (7099-90-3)

Guidance literature:

With sulfuric acid; at 100 - 120 ℃; for 6h;

upstream raw materials:

4'-t-butylacetophenone

ethyl 2‐(4‐(tert‐butyl)phenyl)2‐oxoacetate

tert-butylbenzene

1-[4-(tert-butyl)phenyl]ethane-1,2-diol

Downstream raw materials:

2‐(4‐(tert‐butyl)phenyl)‐N,N‐dimethyl‐2‐oxoacetamide

2-(4-tert-butylphenyl)glycine

6-bromo-2-(4-(tert-butyl)phenyl)-4H-benzo[d][1,3]oxazin-4-one