Methyl 3-bromo-4-methylbenzoate

Base Information

• Chemical Name: Methyl 3-bromo-4-methylbenzoate
• CAS No.: 104901-43-1
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.073
• Hs Code.: 2916399090
• European Community (EC) Number: 600-619-1
• DSSTox Substance ID: DTXSID70426758
• Nikkaji Number: J2.678.050K
• Wikidata: Q72488666
• Mol file: 104901-43-1.mol

Synonyms:methyl 3-bromo-4-methylbenzoate;104901-43-1;3-Bromo-4-methylbenzoic Acid Methyl Ester;Methyl 3-Bromo-p-toluate;Benzoic acid, 3-bromo-4-methyl-, methyl ester;3-Bromo-p-toluic Acid Methyl Ester;MFCD00144769;3-bromo-4-methyl-benzoic acid methyl ester;SCHEMBL502520;Methyl 3-bromo4-methylbenzoate;methyl-3-bromo-4-methylbenzoate;DTXSID70426758;MASRAGFWFYHMFI-UHFFFAOYSA-N;BCP24570;AKOS015852366;CS-W005030;AC-26013;DS-14397;SY007622;FT-0602676;M2181;EN300-189532;Z1269194715

Chemical Property of Methyl 3-bromo-4-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.00844mmHg at 25°C
• Melting Point: 38-44 °C(lit.)
• Refractive Index: 1.545
• Boiling Point: 266.9 °C at 760 mmHg
• Flash Point: 115.2 °C
• PSA: 26.30000
• Density: 1.433 g/cm³
• LogP: 2.54410
• Storage Temp.: Room temperature.
• Solubility.: Soluble in dimethyl sulfoxide.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

Methyl 3-Bromo-4-methylbenzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC)Br
• Uses: It is a pharmaceutical intermediate.

Technology Process of Methyl 3-bromo-4-methylbenzoate

There total 7 articles about Methyl 3-bromo-4-methylbenzoate 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: 100.0%

methanol (67-56-1) + 3-bromo-4-methylbenzoic acid (7697-26-9) → methyl 3-bromo-4-methylbenzoate (104901-43-1)

Guidance literature:

With sulfuric acid; at 60 ℃; for 42h;

Reference yield: 99.0%

4-methyl-benzoic acid methyl ester (99-75-2) → methyl 3-bromo-4-methylbenzoate (104901-43-1)

Guidance literature:

With ammonium cerium(IV) nitrate; sodium bromide; In water; trifluoroacetic acid; for 48h; Ambient temperature;

Reference yield: 87.0%

3-bromo-4-methylbenzoic acid (7697-26-9) + dimethyl sulfate (77-78-1) → methyl 3-bromo-4-methylbenzoate (104901-43-1)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; for 6h; Heating;

DOI:10.1021/jo051082i

upstream raw materials:

4-methyl-benzoic acid methyl ester

methanol

3-bromo-4-methylbenzoic acid

dimethyl sulfate

Downstream raw materials:

2-(3-bromo-4-bromomethylbenzyloxy)tetrahydropyran

3-bromo-4-(bromomethyl)benzoic acid methyl ester

[3-bromo-4-(bromomethyl)phenyl]methanol

methyl 4-methyl-3-methoxybenzoate