3,5-Dimethyl-4-methoxybenzoic acid

Base Information

• Chemical Name: 3,5-Dimethyl-4-methoxybenzoic acid
• CAS No.: 21553-46-8
• Molecular Formula: C10H12 O3
• Molecular Weight: 180.203
• Hs Code.: 29189900
• European Community (EC) Number: 244-441-9
• DSSTox Substance ID: DTXSID70175890
• Nikkaji Number: J226.226F
• Wikidata: Q72470845
• Mol file: 21553-46-8.mol

Synonyms:3,5-Dimethyl-4-methoxybenzoic acid;21553-46-8;4-methoxy-3,5-dimethylbenzoic acid;3,5-Dimethyl-p-anisic acid;3,5-Dimethyl anisic acid;Benzoic acid, 4-methoxy-3,5-dimethyl-;4-methoxy-3,5-dimethyl-benzoic acid;MFCD00020309;3,5-Dimethyl-4-methoxybenzoicacid;SCHEMBL312132;DTXSID70175890;EINECS 244-441-9;CL8059;3,5-dimethyl-4-methoxy-benzoic acid;4-methoxy-3,5-dimethyl benzoic acid;AKOS000298700;CS-W017202;DS-1774;FS-1704;SY014273;3,5-Dimethyl-4-methoxybenzoic acid, 97%;AM20050215;FT-0602647;M2139;EN300-125645;A815467;AE-562/43460588;J-640272;J-800264;Q-200351;Z361435118;4-methoxy-3,5-dimethyl-benzoate;3,5-Dimethyl-4-methoxybenzoic Acid

Chemical Property of 3,5-Dimethyl-4-methoxybenzoic acid

Chemical Property:

• Appearance/Colour: Off-White crystalline solid
• Vapor Pressure: 0.00078mmHg at 25°C
• Melting Point: 193-194ºC
• Refractive Index: 1.5392 (estimate)
• Boiling Point: 293.5 °C at 760 mmHg
• PKA: 4.61±0.10(Predicted)
• Flash Point: 113.8 °C
• PSA: 46.53000
• Density: 1.136 g/cm³
• LogP: 2.01020
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dimethyl-4-methoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1OC)C)C(=O)O

Technology Process of 3,5-Dimethyl-4-methoxybenzoic acid

There total 8 articles about 3,5-Dimethyl-4-methoxybenzoic 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: 99.0%

4-methoxy-3,5-dimethylbenzonitrile (152775-45-6) → 4-methoxy-3,5-dimethylbenzoic acid (21553-46-8)

Guidance literature:

4-methoxy-3,5-dimethylbenzonitrile; With sodium hydroxide; In ethanol; at 120 ℃; pressure reactor;

With hydrogenchloride; In water;

Reference yield: 75.0%

5-bromo-2-methoxy-1,3-dimethylbenzene (14804-38-7) + sodium methyl carbonate (6482-39-9) → 4-methoxy-3,5-dimethylbenzoic acid (21553-46-8)

Guidance literature:

5-bromo-2-methoxy-1,3-dimethylbenzene; With iodine; magnesium; In tetrahydrofuran; at 60 ℃; for 4.25h; Inert atmosphere;

sodium methyl carbonate; In tetrahydrofuran; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acs.orglett.9b00773

Reference yield:

ethyl 4-methoxy-3,5-dimethylbenzoate (105401-94-3) → 4-methoxy-3,5-dimethylbenzoic acid (21553-46-8)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

5-bromo-2-methoxy-1,3-dimethylbenzene

4-allyl-2,6-dimethylphenyl methyl ether

(4-methoxy-3,5-dimethylphenyl)methanol

1-(4-methoxy-3,5-dimethylphenyl)ethanone

Downstream raw materials:

2-(4-Methoxy-3,5-dimethyl-phenyl)-3H-imidazo[4,5-c]pyridine; hydrochloride

3,5-dimethyl-4-methoxybenzoic acid chloride

4-methoxy-3,5-dimethylbenzohydrazide

N'-(4-methoxy-3,5-dimethylbenzoyl)-1-methyl-5-phenyl-1H-pyrazole-3-carbohydrazide

Refernces

• 1、 Hurst, Timothy E.,Deichert, Julie A.,Kapeniak, Lucas,Lee, Roland,Harris, Jesse,Jessop, Philip G.,Snieckus, Victor. "Sodium Methyl Carbonate as an Effective C1 Synthon. Synthesis of Carboxylic Acids, Benzophenones, and Unsymmetrical Ketones". supporting information. p. 3882 - 3885. Retrieved 2019/06/07.
• 2、 -. "New pyrazole derivatives". Paragraph 0449; 0450. . Retrieved 2013/03/26.