3-Chloro-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Chloro-5-methylbenzoic acid
• CAS No.: 56961-33-2
• Molecular Formula: C7H5Cl2NO2
• Molecular Weight: 170.595
• Hs Code.: 2916399090
• European Community (EC) Number: 676-305-3
• DSSTox Substance ID: DTXSID60545482
• Nikkaji Number: J2.827.356H
• Wikidata: Q72453693
• Mol file: 56961-33-2.mol

Synonyms:3-Chloro-5-methylbenzoic acid;56961-33-2;Benzoic acid, 3-chloro-5-methyl-;3-Chloro-5-methylbenzoicAcid;MFCD11007823;3-CHLORO-5-METHYL-BENZOIC ACID;SCHEMBL2172133;DTXSID60545482;MZUIOLZHUUHESU-UHFFFAOYSA-N;BCP24560;AKOS006305376;AB62676;AM61594;CS-W003746;FS-2207;SY023243;EN300-100234;Z1198280234

Chemical Property of 3-Chloro-5-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000597mmHg at 25°C
• Melting Point: 290-293 °C(lit.)
• Refractive Index: 1.573
• Boiling Point: 298℃
• PKA: 3.90±0.10(Predicted)
• Flash Point: 134℃
• PSA: 37.30000
• Density: 1.310
• LogP: 2.34660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• 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:

98.0%Min ^*data from raw suppliers

3-Chloro-5-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi Xn
• Hazard Codes: Xi Xn

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)Cl)C(=O)O
• Uses: 3-Chloro-5-methylbenzoic acid

Technology Process of 3-Chloro-5-methylbenzoic acid

There total 8 articles about 3-Chloro-5-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: 94.0%

3-chloro-5-methylbenzonitrile (189161-09-9) → 3-Chloro-5-Methylbenzoic Acid (56961-33-2)

Guidance literature:

3-chloro-5-methylbenzonitrile; With sulfuric acid; water; acetic acid; at 120 ℃; for 1h;

for 5h; Reflux;

DOI:10.1021/ja104442v

Reference yield:

3-chloro-1,5-dimethyl-cyclohexa-1,3-diene (860748-70-5) + nitric acid (7697-37-2,78989-43-2) → chloropicrin (76-06-2) + 3-Chloro-5-Methylbenzoic Acid (56961-33-2)

Guidance literature:

Reference yield:

2-nitropropane (79-46-9) + 1-chloro-3,5-dimethylbenzene (556-97-8) + 1-(bromomethyl)-3-chloro-5-methylbenzene (62358-81-0) + dimethyl sulfoxide (67-68-5,8070-53-9) + 3-chloro-5-methylbenzaldehyde (103426-20-6) → 3-Chloro-5-Methylbenzoic Acid (56961-33-2)

Guidance literature:

With hydrogenchloride; sodium hydroxide; N-Bromosuccinimide; potassium tert-butylate; silver nitrate; dibenzoyl peroxide; In tetrachloromethane; water;

upstream raw materials:

3-chloro-1,5-dimethyl-cyclohexa-1,3-diene

nitric acid

2-nitropropane

1-chloro-3,5-dimethylbenzene

Downstream raw materials:

5-chloro-isophthalic acid

5-Hydroxyisophthalic acid

3-Chlor-5-methyl-benzoylchlorid

methyl 3-chloro-5-methylbenzoate

Refernces

• 1、 Liskey, Carl W.,Liao, Xuebin,Hartwig, John F.. "Cyanation of arenes via iridium-catalyzed borylation". supporting information; experimental part. p. 11389 - 11391. Retrieved 2010/10/01.
• 2、 -. "N-acetonylbenzamides and their use as fungicides". . . Retrieved 2008/06/13.