4-Methyl-3-(trifluoromethyl)benzoic acid

Base Information

Chemical Name:4-Methyl-3-(trifluoromethyl)benzoic acid
CAS No.:261952-01-6
Molecular Formula:C9H7 F3 O2
Molecular Weight:204.149
Hs Code.:29163100
DSSTox Substance ID:DTXSID30379599
Nikkaji Number:J2.885.565F
Wikidata:Q72491989
Mol file:261952-01-6.mol

Synonyms:4-Methyl-3-(trifluoromethyl)benzoic acid;261952-01-6;3-trifluoromethyl-4-methyl benzoic acid;4-Methyl-3-(trifluoromethyl)benzoicacid;Benzoic acid, 4-methyl-3-(trifluoromethyl)-;MFCD01631592;3-(trifluoromethyl)-4-methylbenzoic acid;4-methyl-3-trifluoromethylbenzoic acid;3-Trifluoromethyl-p-toluic acid;4-methyl-3-trifluoromethyl-benzoic acid;SCHEMBL374174;DTXSID30379599;3-(Trifluoromethyl)-p-toluic Acid;BCP24597;BBL100964;STL554758;AKOS005063922;AC-4001;CS-W007459;PB19929;PS-8150;SY022936;4-methyl-3-(trifluoromethyl)-benzoic acid;A1615;AM20040045;FT-0644158;M2708;EN300-311902;a-Methyl-N-(3-phenyl-2-propenyl)benzenethanamine;A928401;Q-101275;4-Methyl-3-(trifluoromethyl)benzoic acid, AldrichCPR

Suppliers and Price of 4-Methyl-3-(trifluoromethyl)benzoic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
4-Methyl-3-(trifluoromethyl)benzoic Acid
1g
$ 130.00

TRC
4-Methyl-3-(trifluoromethyl)benzoic Acid
25g
$ 1075.00

TCI Chemical
4-Methyl-3-(trifluoromethyl)benzoic Acid >98.0%(GC)(T)
5g
$ 146.00

TCI Chemical
4-Methyl-3-(trifluoromethyl)benzoic Acid >98.0%(GC)(T)
1g
$ 49.00

SynQuest Laboratories
4-Methyl-3-(trifluoromethyl)benzoic acid 97%
25 g
$ 65.00

SynQuest Laboratories
4-Methyl-3-(trifluoromethyl)benzoic acid 97%
5 g
$ 15.00

Medical Isotopes, Inc.
4-Methyl-3-(trifluoromethyl)benzoic Acid
25 g
$ 1475.00

Matrix Scientific
4-Methyl-3-(trifluoromethyl)benzoic acid 98%
5g
$ 19.00

Matrix Scientific
4-Methyl-3-(trifluoromethyl)benzoic acid 98%
25g
$ 84.00

Frontier Specialty Chemicals
4-Methyl-3-(trifluoromethyl)benzoic Acid 97%
5g
$ 295.00

Total 106 raw suppliers

Chemical Property of 4-Methyl-3-(trifluoromethyl)benzoic acid

Chemical Property:

Vapor Pressure:0.0573mmHg at 25°C
Melting Point:176-177 ºC
Boiling Point:233oC at 760 mmHg
PKA:3.94±0.10(Predicted)
Flash Point:94.7oC
PSA：37.30000
Density:1.24g/cm3
LogP:2.71200
Storage Temp.:Sealed in dry,Room Temperature
Solubility.:soluble in Methanol
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:204.03981395
Heavy Atom Count:14
Complexity:225

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-3-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xi,T+,Xn
Statements: 36/37/38-26/27/28-36-22
Safety Statements: 26-37/39-24/25-37

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
Uses 4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.

Technology Process of 4-Methyl-3-(trifluoromethyl)benzoic acid

There total 3 articles about 4-Methyl-3-(trifluoromethyl)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:

: 261952-06-1
4-methyl-3-(trifluoromethyl)benzonitrile

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

Guidance literature:: 4-methyl-3-(trifluoromethyl)benzonitrile; With water; sodium hydroxide; In ethanol; for 6h; Reflux;

With hydrogenchloride; In ethanol; water;
DOI:10.1021/ol503189j

Reference yield:

: 104-85-8
para-methylbenzonitrile

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

Guidance literature:: Multi-step reaction with 2 steps

1: silver carbonate; sodium carbonate; dipotassium peroxodisulfate / dichloromethane / 10 h / 120 °C / Schlenk technique; Sealed tube

2: sodium hydroxide; water / ethanol / 6 h / Reflux

With dipotassium peroxodisulfate; water; sodium carbonate; silver carbonate; sodium hydroxide; In ethanol; dichloromethane;
DOI:10.1021/ol503189j