3'-Methylacetophenone

Base Information

• Chemical Name: 3'-Methylacetophenone
• CAS No.: 585-74-0
• Molecular Formula: C9H10O
• Molecular Weight: 134.178
• Hs Code.: 29143990
• European Community (EC) Number: 209-561-8
• NSC Number: 46632
• UNII: V3KL17Y68N
• DSSTox Substance ID: DTXSID5074717
• Nikkaji Number: J45.640C
• Wikidata: Q27291491
• Metabolomics Workbench ID: 102314
• Mol file: 585-74-0.mol

Synonyms:3'-Methylacetophenone;585-74-0;1-(m-Tolyl)ethanone;3-METHYLACETOPHENONE;m-Methylacetophenone;Ethanone, 1-(3-methylphenyl)-;1-(3-Methylphenyl)ethanone;Acetophenone, m-methyl-;Acetophenone, 3'-methyl-;1-m-tolylethanone;1-m-Tolyl-ethanone;UNII-V3KL17Y68N;V3KL17Y68N;EINECS 209-561-8;MFCD00008742;NSC 46632;NSC-46632;Methyl m-tolyl ketone;1-[3-methylphenyl]ethanone;3-Acetyltoluene;1-(3-methylphenyl)-Ethanone;1-(3-methylphenyl)ethan-1-one;3'-methyl acetophenone;3\'-Methylacetophenone;SCHEMBL76212;3'-Methylacetophenone, 98%;1-(3-Methylphenyl)ethanone #;DTXSID5074717;CHEBI:178621;NSC46632;STL183829;AKOS009031466;AC-3644;CS-W013375;SY049547;AM20040783;FT-0616117;M0191;EN300-20807;3 inverted exclamation mark -Methylacetophenone;A19719;W-105383;Q27291491;F0001-1527;Z104482920

Chemical Property of 3'-Methylacetophenone

Chemical Property:

• Vapor Pressure: 0.116mmHg at 25°C
• Melting Point: -9 °C(lit.)
• Refractive Index: n20/D 1.529(lit.)
• Boiling Point: 220 °C at 760 mmHg
• Flash Point: 85.3 °C
• PSA: 17.07000
• Density: 0.977 g/cm³
• LogP: 2.19760
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Difficult to mix.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 134.073164938
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

3''-Methylacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Ketones
• Canonical SMILES: CC1=CC(=CC=C1)C(=O)C
• Uses: 3'-Methylacetophenone is used in Pharmaceutical Intermediates and in Organic Intermediates.

Technology Process of 3'-Methylacetophenone

There total 98 articles about 3'-Methylacetophenone 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: 99.0%

1-(m-methylphenyl)ethanol (7287-81-2,25675-28-9,42070-91-7,51154-53-1) → 3-Methylacetophenone (585-74-0)

Guidance literature:

With [(2-(benzoimidazol-2-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine)RuCl₂(PPh₃)]; potassium tert-butylate; acetone; In methanol; at 56 ℃; for 0.0833333h; under 750.075 Torr; Catalytic behavior; Inert atmosphere;

DOI:10.1016/j.tetlet.2014.01.072

Reference yield: 95.0%

1-m-tolyl-ethanone oxime (23040-54-2) → 3-Methylacetophenone (585-74-0)

Guidance literature:

With magnesium hydrogen sulfate; water; silica gel; In hexane; for 0.5h; Heating;

DOI:10.1016/S0040-4039(02)00007-2

Reference yield: 88.0%

-butyl vinyl ether (111-34-2,92680-80-3) + meta-bromotoluene (591-17-3) → 3-Methylacetophenone (585-74-0)

Guidance literature:

-butyl vinyl ether; meta-bromotoluene; With meso-2,4-bis(diphenylphosphino)pentane; triethylamine; palladium diacetate; In dimethyl sulfoxide; at 115 ℃; for 36h;

With hydrogenchloride; In dimethyl sulfoxide; at 20 ℃;

DOI:10.1021/jo0609632

upstream raw materials:

1-(m-methylphenyl)ethanol

2-(3-methylphenyl)propene

acetic anhydride

m-tolylmagnesium bromide

Downstream raw materials:

(E)-3-phenyl-1-(m-tolyl)prop-2-en-1-one

2-Cyan-3-(3-methylphenyl)-2-butensaeure-ethylester

2-phenyl-4-((Z)-1-m-tolyl-ethylidene)-4H-oxazol-5-one

trimethyl[1-(3-methylphenyl)vinyloxy]silane

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、 Dong, Qing,Ma, Zongwen,Hao, Zhiqiang,Han, Zhangang,Lin, Jin,Lu, Guo-Liang. "Preparation of trinuclear ruthenium clusters based on piconol ligands and their application in Oppenauer-type oxidation of secondary alcohols". . . Retrieved 2021/06/18.