3',4'-Dimethylacetophenone

Base Information

• Chemical Name: 3',4'-Dimethylacetophenone
• CAS No.: 3637-01-2
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• Hs Code.: 29143990
• European Community (EC) Number: 222-859-2
• UNII: PC1L145T5V
• DSSTox Substance ID: DTXSID0063109
• Nikkaji Number: J149.366C
• Wikidata: Q27286469
• Metabolomics Workbench ID: 142455
• ChEMBL ID: CHEMBL549898
• Mol file: 3637-01-2.mol

Synonyms:3',4'-Dimethylacetophenone;3637-01-2;1-(3,4-Dimethylphenyl)ethanone;3,4-Dimethylacetophenone;Ethanone, 1-(3,4-dimethylphenyl)-;1-(3,4-Dimethylphenyl)ethan-1-one;PC1L145T5V;Acetophenone, 3',4'-dimethyl-;1-(3,4-dimethyl-phenyl)-ethanone;MFCD00008743;34Dimethylacetophenone;3.4-Dimethylacetophenon;PHENYLMERCURYNITRATE;3,4-dimethyl-acetophenone;UNII-PC1L145T5V;(3,4-Dimethylphenyl)ethanone;SCHEMBL110321;3\',4\'-Dimethylacetophenone;CHEMBL549898;F9995-0151;DTXSID0063109;3/'.4/'-Dimethyl acetophenone;1-(3,4-DimethylphenyI)ethanone;3',4'-Dimethylacetophenone, 98%;1-(3,4-Dimethylphenyl)ethanone #;EINECS 222-859-2;STK500750;AKOS000119377;3,4-(CH3)2C6H3-COCH3;CS-W014398;METHYL 3,4-DIMETHYLPHENYL KETONE;AC-19782;AS-14424;BP-12707;SY061591;A6290;FT-0614364;EN300-20237;C13333;A823216;W-106622;Q27286469;Z104477440;3 inverted exclamation mark ,4 inverted exclamation mark -Dimethylacetophenone;3 inverted exclamation marka,4 inverted exclamation marka-Dimethylacetophenone

Chemical Property of 3',4'-Dimethylacetophenone

Chemical Property:

• Appearance/Colour: clear colourless to light yellow liquid
• Melting Point: -1.5°C
• Refractive Index: n20/D 1.538(lit.)
• Boiling Point: 246.5 °C at 760 mmHg
• Flash Point: 102.8 °C
• PSA: 17.07000
• Density: 0.965 g/cm³
• LogP: 2.50600
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

3',4'-Dimethylacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36-20/22
• Safety Statements: 39-26-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)C)C
• Uses: 3′,4′-Dimethylacetophenone was used as starting reagent in the synthesis of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenecarboxyamide.

Technology Process of 3',4'-Dimethylacetophenone

There total 56 articles about 3',4'-Dimethylacetophenone 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: 97.0%

1-((1S,6R)-6-Benzenesulfonyl-3,4-dimethyl-cyclohex-3-enyl)-ethanone (137958-20-4) → 3,4-dimethylacetophenone (3637-01-2)

Guidance literature:

With sodium ethanolate; In ethanol; at 0 ℃; for 0.25h;

DOI:10.1016/S0040-4039(00)92398-0

Reference yield: 96.0%

o-xylene (95-47-6) + acetyl chloride (75-36-5) → 3,4-dimethylacetophenone (3637-01-2)

Guidance literature:

With iron(III) oxide; at 20 ℃; for 0.133333h; regioselective reaction;

DOI:10.1002/adsc.201000319

Reference yield: 95.0%

3,4‐dimethylbenzaldoxime (175277-35-7) → 3,4-dimethylacetophenone (3637-01-2)

Guidance literature:

With iron(III) chloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; In water; toluene; at 80 ℃; for 3.5h; under 760.051 Torr;

DOI:10.1039/c3ra45205k

upstream raw materials:

1,3,3-trimethyl-2-norbornanone

1-(2,5-dimethylphenyl)-1-ethanone

Camphor

1,3-di-(3,4-dimethylphenyl)-1,3-propanedione

Downstream raw materials:

2-(3,4-dimethyl-phenyl)-quinoline-4-carboxylic acid

3-chloro-1-(3,4-dimethyl-phenyl)-propan-1-one

N-(2-hydroxybenzylidene)anthranilic acid

1-(3,4-dimethyl-phenyl)-ethanone-(2,4-dinitro-phenylhydrazone)

Refernces

• 1、 Zhong, Jing,Zhou, Wuxin,Yan, Xufei,Xia, Ying,Xiang, Haifeng,Zhou, Xiangge. "Selective Activation of Unstrained C(O)-C Bond in Ketone Suzuki-Miyaura Coupling Reaction Enabled by Hydride-Transfer Strategy". supporting information. p. 1372 - 1377. Retrieved 2022/02/23.
• 2、 Gong, Ming,Kim, Jung Keun,Kovalev, Vladimir V.,Kovaleva, Olga V.,Shokova, Elvira A.,Tafeenko, Viktor A.,Wu, Yangjie. "Pyrazoles: 'one-pot' synthesis from arenes and carboxylic acids". supporting information. p. 5625 - 5638. Retrieved 2020/08/21.