2,3,5,6-Tetramethylbenzoic acid

Base Information

• Chemical Name: 2,3,5,6-Tetramethylbenzoic acid
• CAS No.: 2604-45-7
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 220-015-8
• NSC Number: 409541
• UNII: UTY2MW5SWY
• DSSTox Substance ID: DTXSID30180687
• Nikkaji Number: J87.844H
• Wikidata: Q83051282
• Mol file: 2604-45-7.mol

Synonyms:2,3,5,6-Tetramethylbenzoic acid;2604-45-7;BENZOIC ACID, 2,3,5,6-TETRAMETHYL-;EINECS 220-015-8;NSC 409541;BRN 2328778;2,3,5,6-TETRAMETHYLBENZOICACID;2,5,6-Tetramethylbenzoic acid;NSC-409541;4-09-00-01894 (Beilstein Handbook Reference);NSC409541;UTY2MW5SWY;Cambridge id 5101344;TimTec1_001603;SCHEMBL238022;DTXSID30180687;Benzoic acid,3,5,6-tetramethyl-;HMS1538I19;CAA60445;2,3,5,6-Tetramethyl benzoic acid;MFCD00013981;STL433513;AKOS000162668;NCGC00174256-01;2,3,5,6-Tetramethylbenzoic acid, 98%;BS-22138;LS-38313;CS-0204342;FT-0609440;D83799;EN300-7423654;AE-562/40723590;J-016234;Z277540128

Chemical Property of 2,3,5,6-Tetramethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000266mmHg at 25°C
• Melting Point: 178-181 °C(lit.)
• Boiling Point: 310°Cat760mmHg
• PKA: 3.74±0.32(Predicted)
• Flash Point: 145.5°C
• PSA: 37.30000
• Density: 1.066g/cm³
• LogP: 2.61840
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

2,3,5,6-Tetramethylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,3,5,6-Tetramethylbenzoic acid

There total 6 articles about 2,3,5,6-Tetramethylbenzoic 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:

tetranitromethane (509-14-8) + 1,2,4,5-tetramethylbenzene (95-93-2) → 2,4,5-trimethylbenzaldehyde (5779-72-6) + 2,3,5,6-tetramethylnitrobenzene (3463-36-3) + 2,3,5,6-tetramethylbenzoic acid (2604-45-7) + (2,4,5-trimethylphenyl)nitromethane (60368-03-8) + 1-(2',2',2'-Trinitroethyl)-2,4,5-trimethylbenzene (119296-67-2)

Guidance literature:

In acetonitrile; Product distribution; Mechanism; Irradiation; various reaction conditions;

DOI:10.1021/ja00188a048

Reference yield:

2-(2.4.6-trimethyl-phenyl)-1-(2.3.5.6-tetramethyl-phenyl)-propen-(1)-ol-(1) (873382-74-2) + acetone (67-64-1) → 2,3,5,6-tetramethylphenol (527-35-5) + 2,4,6-Trimethylacetophenone (1667-01-2,51885-97-3) + 2,3,5,6-tetramethylbenzoic acid (2604-45-7)

Guidance literature:

DOI:10.1021/ja01264a049

Reference yield:

bromodurene (1646-53-3) → 2,3,5,6-tetramethylbenzoic acid (2604-45-7)

Guidance literature:

With diethyl ether; magnesium; benzene; Einleiten von Kohlendioxid in die Reaktionsloesung;

DOI:10.1021/ja01851a004 DOI:10.1021/ja01187a010

upstream raw materials:

phosgene

1,2,4,5-tetramethylbenzene

bromodurene

tetranitromethane

Downstream raw materials:

2,3,5,6-tetramethylbenzoic acid methyl ester

4,4'-bis(phenoxy)benzophenone

2,3,5,6-tetramethyl-4'-phenoxy-benzophenone

[1]naphthyl-(2,3,5,6-tetramethyl-phenyl)-ketone

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