2-Isopropylbenzoic acid

Base Information

• Chemical Name: 2-Isopropylbenzoic acid
• CAS No.: 2438-04-2
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2916399090
• European Community (EC) Number: 676-274-6
• DSSTox Substance ID: DTXSID40901047
• Nikkaji Number: J40.307E
• Mol file: 2438-04-2.mol

Synonyms:2-Isopropylbenzoic acid;2438-04-2;2-propan-2-ylbenzoic acid;Benzoic acid, (1-methylethyl)-;Benzoic acid, 2-(1-methylethyl)-;MFCD00045836;2-(propan-2-yl)benzoic acid;2-Isopropyl-benzoic acid;O-ISOPROPYLBENZOIC ACID;2-Isopropylbenzoicacid;isopropylbenzoic acid;2-Isopropylbenzoic acid #;SCHEMBL254364;DTXSID40901047;BCP04820;AKOS004907109;FS-2206;AM807182;SY019147;CS-0154276;FT-0687133;I0997;EN300-136692;A849092;AE-562/43286905;Z1171157998

Chemical Property of 2-Isopropylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00348mmHg at 25°C
• Melting Point: 62-64 C
• Refractive Index: 1.535
• Boiling Point: 269.9°C at 760mmHg
• PKA: 3?+-.0.10(Predicted)
• Flash Point: 127.3°C
• PSA: 37.30000
• Density: 1.08g/cm³
• LogP: 2.50820
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Isopropylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=CC=C1C(=O)O

Technology Process of 2-Isopropylbenzoic acid

There total 31 articles about 2-Isopropylbenzoic 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: 100.0%

1-bromo-2-isopropylbenzene (7073-94-1) + carbon dioxide (124-38-9,18923-20-1) → 2-isopropylbenzoic acid (2438-04-2)

Guidance literature:

1-bromo-2-isopropylbenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 1.33333h; Inert atmosphere;

DOI:10.1039/c5ob00452g

Reference yield: 87.0%

2-Isopropyl-1-benzonitrile (40751-52-8) → 2-isopropylbenzoic acid (2438-04-2)

Guidance literature:

2-Isopropyl-1-benzonitrile; With potassium hydroxide; In ethylene glycol; at 170 ℃; for 3.5h;

With hydrogenchloride; water; pH=1;

Reference yield: 85.0%

1-(2-(propan-2-yl)phenyl)ethan-1-one (2142-65-6) → 2-isopropylbenzoic acid (2438-04-2)

Guidance literature:

With sodium hydroxide; bromine; In water; at 0 ℃; for 1h;

upstream raw materials:

3,3-Dimethyl-3H-isobenzofuran-1-one

Isopropylbenzene

propyl potassium

pentyl potassium

Downstream raw materials:

2-Isopropylbenzoesaeuremethylester

ethyl 2-isopropylbenzoate

2-isopropylbenzoic acid chloride

(2-isopropylphenyl)(phenyl)methanone

Refernces

• 1、 Kitagaki, Shinji,Sugisaka, Kenta,Mukai, Chisato. "Synthesis of planar chiral [2.2]paracyclophane-based bisoxazoline ligands bearing no central chirality and application to Cu-catalyzed asymmetric O-H insertion reaction". supporting information. p. 4833 - 4836. Retrieved 2015/05/05.
• 2、 -. "Inclusion complex containing epoxy resin composition for semiconductor encapsulation". . . Retrieved 2014/03/21.