2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid

Base Information

• Chemical Name: 2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid
• CAS No.: 111385-66-1
• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.366
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID50352485
• Wikidata: Q82129656
• Mol file: 111385-66-1.mol

Synonyms:111385-66-1;2-(2,3,4,5,6-pentamethylbenzoyl)benzoic acid;Benzoic acid,2-(2,3,4,5,6-pentamethylbenzoyl)-;2-(Pentamethylbenzoyl)benzoic acid;CDS1_000617;Maybridge1_002905;Oprea1_175485;Oprea1_222760;DivK1c_001657;SCHEMBL5311591;HMS549M01;2-(Pentamethylbenzoyl)benzoicacid;DTXSID50352485;MFCD00051629;AKOS015908496;AS-9180;CCG-242023;CS-0316669;FT-0608891;A802354;2-(2,3,4,5,6-pentamethylphenyl)carbonylbenzoic acid;2-[oxo-(2,3,4,5,6-pentamethylphenyl)methyl]benzoic acid

Chemical Property of 2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.51E-10mmHg at 25°C
• Melting Point: 282-284°C
• Boiling Point: 493.3°Cat760mmHg
• PKA: 3.43±0.36(Predicted)
• Flash Point: 266.2°C
• PSA: 54.37000
• Density: 1.133g/cm³
• LogP: 4.15780
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.14124450
• Heavy Atom Count: 22
• Complexity: 414

Purity/Quality:

98%min ^*data from raw suppliers

2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)C(=O)C2=CC=CC=C2C(=O)O)C)C

Technology Process of 2-(2,3,4,5,6-Pentamethylbenzoyl)benzoic acid

There total 1 articles about 2-(2,3,4,5,6-Pentamethylbenzoyl)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:

phthalic anhydride (85-44-9) + Hexamethylbenzene (87-85-4) → 2-Pentamethylbenzoyl-benzoesaeure (111385-66-1)

Guidance literature:

With aluminium trichloride; 1,1,2,2-tetrachloroethane;

DOI:10.1002/hlca.19600430604

upstream raw materials:

phthalic anhydride

Hexamethylbenzene