3-Acetylbenzoic acid

Base Information

• Chemical Name: 3-Acetylbenzoic acid
• CAS No.: 586-42-5
• Molecular Formula: C9H8O3
• Molecular Weight: 164.161
• Hs Code.: 29183000
• European Community (EC) Number: 629-958-3
• NSC Number: 2932
• DSSTox Substance ID: DTXSID40277572
• Nikkaji Number: J95.013K
• Wikidata: Q72434815
• Mol file: 586-42-5.mol

Synonyms:3-Acetylbenzoic acid;586-42-5;Benzoic acid, 3-acetyl-;m-acetylbenzoic acid;MFCD00045847;3-Acetophenonecarboxylic Acid;3-Acetylbenzoicacid;NSC2932;ACETOPHENONE-3-CARBOXYLIC ACID;3-acetyl benzoic acid;3-acetyl-benzoic acid;3-(1-Oxoethyl)benzoic acid;3-Acetylbenzoic acid, 98%;SCHEMBL246827;3'-Acetophenonecarboxylic Acid;CHZPJUSFUDUEMZ-UHFFFAOYSA-;DTXSID40277572;AMY23806;NSC-2932;CK2180;STK503902;AKOS005171601;CS-W018492;PS-3016;SY010673;FT-0632448;EN300-86148;AE-562/43460672;Z1203161684

Chemical Property of 3-Acetylbenzoic acid

Chemical Property:

• Appearance/Colour: white to light brown crystalline powder
• Vapor Pressure: 2.82E-05mmHg at 25°C
• Melting Point: 163-171 °C
• Refractive Index: 1.5380 (estimate)
• Boiling Point: 342.8 °C at 760 mmHg
• PKA: pK1: 3.83 (25°C)
• Flash Point: 175.3 °C
• PSA: 54.37000
• Density: 1.229 g/cm³
• LogP: 1.58740
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 164.047344113
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

98% ^*data from raw suppliers

3-Acetylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC(=CC=C1)C(=O)O
• Uses: 3-Acetylbenzoic acid has been used in preparation of 3-(2-hydroxyethyl)benzyl alcohol and methyl 3-acetylbenzoate.

Technology Process of 3-Acetylbenzoic acid

There total 18 articles about 3-Acetylbenzoic 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: 95.0%

benzyl 3-acetylbenzoate → 3-acetylbenzoic acid (586-42-5)

Guidance literature:

With hydrogen; In ethyl acetate; at 40 ℃; for 22h;

Reference yield: 93.0%

3-ethynylbenzoic acid (10601-99-7) → 3-acetylbenzoic acid (586-42-5)

Guidance literature:

With trifluorormethanesulfonic acid; water; In 2,2,2-trifluoroethanol; at 25 - 70 ℃; for 45h; regioselective reaction; Sealed tube;

DOI:10.1021/acs.orglett.6b00801

Reference yield: 92.0%

3-acethylbenzonitrile (6136-68-1) → 3-acetylbenzoic acid (586-42-5)

Guidance literature:

3-acethylbenzonitrile; With sodium hydroxide; water; In methanol; at 90 ℃;

With hydrogenchloride; In water; pH=3;

upstream raw materials:

3-acethylbenzonitrile

dimethyl Isophthalate

ethyl acetate

1,3-diacetylbenzene

Downstream raw materials:

methyl 3-acetylbenzoate

3-acetylbenzoic acid 2,5-dioxopyrrolidin-1-yl ester

3-[3-(2-methyl-pyrimidin-4-yl)-phenyl]-3-oxo-propionic acid tert-butyl ester

3-oxo-3-(3-pyrimidin-4-yl-phenyl)-propionic acid tert-butyl ester

Refernces

• 1、 Bhunia, Samir Kumar,Das, Pritha,Nandi, Shantanu,Jana, Ranjan. "Carboxylation of Aryl Triflates with CO2 Merging Palladium and Visible-Light-Photoredox Catalysts". supporting information. p. 4632 - 4637. Retrieved 2019/06/27.
• 2、 Shimomaki, Katsuya,Murata, Kei,Martin, Ruben,Iwasawa, Nobuharu. "Visible-Light-Driven Carboxylation of Aryl Halides by the Combined Use of Palladium and Photoredox Catalysts". supporting information. p. 9467 - 9470. Retrieved 2017/07/24.