2-Chloro-3,5,6-trimethylbenzoic acid

Base Information

• Chemical Name: 2-Chloro-3,5,6-trimethylbenzoic acid
• CAS No.: 18354-26-2
• Molecular Formula: C10H11 Cl O2
• Molecular Weight: 198.6461
• Hs Code.: 2916399090
• NSC Number: 96587
• UNII: U8F25XZV6L
• DSSTox Substance ID: DTXSID10171432
• Nikkaji Number: J73.924C
• Wikidata: Q83041514
• Mol file: 18354-26-2.mol

Synonyms:2-Chloro-3,5,6-trimethylbenzoic acid;18354-26-2;BENZOIC ACID, 2-CHLORO-3,5,6-TRIMETHYL-;NSC 96587;BRN 2577649;U8F25XZV6L;NSC-96587;NSC96587;UNII-U8F25XZV6L;DTXSID10171432;LS-36665

Chemical Property of 2-Chloro-3,5,6-trimethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000112mmHg at 25°C
• Boiling Point: 322.8°Cat760mmHg
• Flash Point: 149°C
• PSA: 37.30000
• Density: 1.22g/cm³
• LogP: 2.96340
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

2-CHLORO-3,5,6-TRIMETHYLBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-3,5,6-trimethylbenzoic acid

There total 3 articles about 2-Chloro-3,5,6-trimethylbenzoic 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:

2,4,5-trimethylphenol (496-78-6) → 6-Chlor-2,3,5-trimethyl-benzoesaeure (18354-26-2)

Guidance literature:

Multi-step reaction with 2 steps

2: aq. H₂SO₄

With sulfuric acid;

DOI:10.1021/jm00311a023

Reference yield:

rac.-4-Trichlormethyl-2,4,5-trimethylcyclohexadien-(2,5)-on (16214-72-5,16214-73-6,90920-19-7) → 6-Chlor-2,3,5-trimethyl-benzoesaeure (18354-26-2)

Guidance literature:

With PPA; at 90 ℃; for 1h;

DOI:10.1021/ja00865a024

Reference yield:

2-Chlor-3,5,6-trimethyl-benzoesaeuremethylester (91427-26-8) → 6-Chlor-2,3,5-trimethyl-benzoesaeure (18354-26-2)

Guidance literature:

With sulfuric acid;

DOI:10.1021/jm00311a023

upstream raw materials:

rac.-4-Trichlormethyl-2,4,5-trimethylcyclohexadien-(2,5)-on

2-Chlor-3,5,6-trimethyl-benzoesaeuremethylester

2,4,5-trimethylphenol

Downstream raw materials:

5-chloro-1,2,4-trimethylbenzene

6-Cyan-2,3,5-trimethyl-benzoesaeure-methylester

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