2-Chloro-4-methylbenzoic acid

Base Information

• Chemical Name: 2-Chloro-4-methylbenzoic acid
• CAS No.: 7697-25-8
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 2916399090
• European Community (EC) Number: 630-125-1
• DSSTox Substance ID: DTXSID50370922
• Nikkaji Number: J1.556.095I
• Wikidata: Q72453681
• Mol file: 7697-25-8.mol

Synonyms:2-chloro-4-methylbenzoic acid;7697-25-8;2-chloro-4-methyl-benzoic Acid;MFCD03094667;4-METHYL-2-CHLOROBENZOIC ACID;Benzoic acid, 2-chloro-4-methyl-;2-Chloro-4-methylbenzoicacid;2-Chloro-p-toluic acid;p-Toluic acid, 2-chloro-;SCHEMBL336771;DTXSID50370922;MYJUBDJLKREUGU-UHFFFAOYSA-N;CL8038;AKOS006228188;AM61674;CS-W005794;FS-2213;AC-26025;SY026013;FT-0653982;EN300-99475;A20224;J-508765;Z1741968837

Chemical Property of 2-Chloro-4-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000407mmHg at 25°C
• Melting Point: 195 °C
• Refractive Index: 1.573
• Boiling Point: 303.5 °C at 760 mmHg
• PKA: 3.19±0.25(Predicted)
• Flash Point: 137.4 °C
• PSA: 37.30000
• Density: 1.31 g/cm³
• LogP: 2.34660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

98%min ^*data from raw suppliers

2-Chloro-4-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(=O)O)Cl

Technology Process of 2-Chloro-4-methylbenzoic acid

There total 9 articles about 2-Chloro-4-methylbenzoic 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: 30.0%

2-chloro-1,4-dimethyl-benzene (95-72-7) → 2-chloro-4-methylbenzoic acid (7697-25-8)

Guidance literature:

With nitric acid; In water; at 80 ℃; for 12h; regioselective reaction;

DOI:10.1080/00397910801979338

Reference yield:

2-chloro-1-isopropyl-4-methyl-benzene (4395-80-6) + nitric acid (7697-37-2,78989-43-2) → 2-chloro-4-methylbenzoic acid (7697-25-8) + 2-chloroterephthalic acid (1967-31-3) + 3-chloro-4-isopropyl-benzoic acid (161622-06-6)

Guidance literature:

Reference yield:

→ 2-chloro-4-methylbenzoic acid (7697-25-8)

Guidance literature:

With hydrogenchloride; copper(l) chloride;

DOI:10.1021/ja01137a017

upstream raw materials:

2-chloro-1,4-dimethyl-benzene

2-chloro-4-methylbenzonitrile

2-chloro-1-isopropyl-4-methyl-benzene

nitric acid

Downstream raw materials:

2-hydroxy-p-toluic acid

methyl 2-chloro-4-methylbenzoate

2-chloro-5-(isobutyramidomethyl)-4-methylbenzoic acid

N-(1H-imidazol-2-yl)-2-chloro-4-methyl-5-(isobutyramidomethyl)benzamide

Refernces

• 1、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.
• 2、 -. "Substituted alkylidene imidazoles". . . Retrieved 2008/06/13.