Pibecarb

Base Information

• Chemical Name: Pibecarb
• CAS No.: 2522-81-8
• Molecular Formula: C13H16 O3
• Molecular Weight: 220.268
• Hs Code.: 2915900090
• European Community (EC) Number: 219-749-1
• UNII: MOA3SO592J
• DSSTox Substance ID: DTXSID00179881
• Nikkaji Number: J192.008A
• Wikidata: Q27284140
• NCI Thesaurus Code: C74099
• ChEMBL ID: CHEMBL2105251
• Mol file: 2522-81-8.mol

Synonyms:Pibecarb;2522-81-8;Phenacylpivalate;Pibecarb [INN];Pibecarbum;phenacyl 2,2-dimethylpropanoate;Pibecarbe;Pibecarbo;Pibecarbe [INN-French];Pibecarbum [INN-Latin];Pibecarbo [INN-Spanish];Benzoylcarbinol trimethylacetate;Benzoylcarbinyl trimethylacetate;Pivalic acid, ester with 2-hydroxyacetophenone;EINECS 219-749-1;UNII-MOA3SO592J;BRN 1873883;MOA3SO592J;Propanoic acid, 2,2-dimethyl-, 2-oxo-2-phenylethyl ester;4-08-00-00368 (Beilstein Handbook Reference);Noscanol;SCHEMBL2109461;CHEMBL2105251;DTXSID00179881;2-oxo-2-phenylethyl 2,2-dimethylpropanoate;LS-117398;Q27284140

Chemical Property of Pibecarb

Chemical Property:

• Vapor Pressure: 0.000749mmHg at 25°C
• Melting Point: 62.5°C
• Refractive Index: 1.5090 (estimate)
• Boiling Point: 306.9°Cat760mmHg
• Flash Point: 131.5°C
• PSA: 43.37000
• Density: 1.063g/cm³
• LogP: 2.45860
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 257

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)OCC(=O)C1=CC=CC=C1
• Uses: Pibecarb is a drug product or related compound.

Technology Process of Pibecarb

There total 15 articles about Pibecarb 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: 100.0%

pivaloyl chloride (3282-30-2) + 1-phenyl-2-hydroxyethanone (582-24-1) → 2-<(2,2-dimethylpropanoyl)oxy>-1-phenylethanone (2522-81-8)

Guidance literature:

With pyridine; In dichloromethane; for 4h;

DOI:10.1021/ja067342a

Reference yield: 95.0%

α-bromoacetophenone (70-11-1) + Trimethylacetic acid (75-98-9) → 2-<(2,2-dimethylpropanoyl)oxy>-1-phenylethanone (2522-81-8)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; for 0.2h; Ambient temperature;

DOI:10.1021/ac50064a047

Reference yield: 84.0%

bromobenzene (108-86-1,52753-63-6) + C9H17NO4 → 2-<(2,2-dimethylpropanoyl)oxy>-1-phenylethanone (2522-81-8)

Guidance literature:

bromobenzene; With magnesium; In tetrahydrofuran; at 20 ℃;

C₉H₁₇NO₄; In tetrahydrofuran; at -45 ℃; for 5h;

DOI:10.1002/ejoc.201700467

upstream raw materials:

2-diazo-acetophenone

Trimethylacetic acid

2,2-Dimethyl-propionic acid 2-[(E)-tert-butylimino]-1-phenyl-ethyl ester

iodomethyl pivaloate

Downstream raw materials:

3-hydroxy-1,3-diphenylpropan-1-one

2-(4-methoxyphenyl)-1,2-diphenylethan-1-one

2-(4-methoxyphenyl)-1,2-diphenylethanol

4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one

Refernces

• 1、 Chen, Jianzhong,Zhang, Zhenfeng,Liu, Delong,Zhang, Wanbin. "Palladium-Catalyzed Chemo- and Enantioselective C?O Bond Cleavage of α-Acyloxy Ketones by Hydrogenolysis". supporting information. p. 8444 - 8447. Retrieved 2016/07/19.
• 2、 Chen, Jianzhong,Liu, Delong,Butt, Nicholas,Li, Chao,Fan, Dongyang,Liu, Yangang,Zhang, Wanbin. "Palladium-catalyzed asymmetric hydrogenation of α-acyloxy-1- arylethanones". supporting information. p. 11632 - 11636. Retrieved 2013/11/06.