2-(2-Methyl-2-propenyl)benzoic acid

Base Information

• Chemical Name: 2-(2-Methyl-2-propenyl)benzoic acid
• CAS No.: 61436-89-3
• Molecular Formula: C11H12O2
• Molecular Weight: 176.215
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID00493150
• Wikidata: Q82339641
• Mol file: 61436-89-3.mol

Synonyms:2-(2-METHYL-2-PROPENYL)BENZOIC ACID;61436-89-3;2-(2-methylprop-2-enyl)benzoic acid;MFCD02259915;o-methallylbenzoic acid;2-(2-METHYL-ALLYL)-BENZOIC ACID;2-(2-METHYLPROP-2-EN-1-YL)BENZOIC ACID;SCHEMBL3969116;DTXSID00493150;QUNRQXGPRIHLSA-UHFFFAOYSA-N;AKOS006276320;2-(2-METHYL-2-PROPENYL)BENZOICACID

Chemical Property of 2-(2-Methyl-2-propenyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.000882mmHg at 25°C
• Boiling Point: 291.6oC at 760 mmHg
• Flash Point: 137.6oC
• PSA: 37.30000
• Density: 1.083g/cm3
• LogP: 2.50340
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

2-(2-Methyl-2-propenyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)CC1=CC=CC=C1C(=O)O

Technology Process of 2-(2-Methyl-2-propenyl)benzoic acid

There total 6 articles about 2-(2-Methyl-2-propenyl)benzoic 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: 72.0%

C12H14O2 → 2-(2’-methylallyl)benzoic acid (61436-89-3)

Guidance literature:

With sodium hydroxide; In methanol; water; at 60 ℃; for 5h;

DOI:10.1021/jacs.6b02840

Reference yield: 55.0%

4,4-dimethyl-2-(2-(2-methylallyl)phenyl)-4,5-oxazoline (1203447-26-0) → 2-(2’-methylallyl)benzoic acid (61436-89-3)

Guidance literature:

4,4-dimethyl-2-(2-(2-methylallyl)phenyl)-4,5-oxazoline; With methyl iodide; In dimethyl sulfoxide; at 25 ℃; Inert atmosphere;

With sodium hydroxide; for 9h; Inert atmosphere; Reflux;

DOI:10.1002/chem.201702599

Reference yield:

C16H22NO(1+)*I(1-) → 2-(2’-methylallyl)benzoic acid (61436-89-3)

Guidance literature:

C₁₆H₂₂NO⁽¹⁺⁾*I^(1-); With water; sodium hydroxide; for 9h; Inert atmosphere; Reflux;

With hydrogenchloride; In water; pH=1; Inert atmosphere;

DOI:10.1021/ol9027286

upstream raw materials:

o-iodo-methyl-benzoic acid

4,5-dihydro-4,4-dimethyl-2-phenoxazole

4,4-dimethyl-2-(2-(2-methylallyl)phenyl)-4,5-oxazoline

Refernces

• 1、 Alazet, Sébastien,Le Vaillant, Franck,Nicolai, Stefano,Courant, Thibaut,Waser, Jerome. "Divergent Access to (1,1) and (1,2)-Azidolactones from Alkenes using Hypervalent Iodine Reagents". . p. 9501 - 9504. Retrieved 2017/07/22.
• 2、 Nicolal, Stefano,Erard, Stephane,Gonzalez, Davinla Fernandez,Waser, Jerome. "Pd-Catalyzed intramolecular oxyalkynylation of alkenes with hypervalent iodine". supporting information; experimental part. p. 384 - 387. Retrieved 2010/03/04.