3-Bromo-4-methylbenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-methylbenzoic acid
• CAS No.: 7697-26-9
• Molecular Formula: C8H7BrO2
• Molecular Weight: 215.046
• Hs Code.: 29163990
• European Community (EC) Number: 231-712-1
• NSC Number: 243715
• UNII: R2RQS96EGB
• DSSTox Substance ID: DTXSID60227751
• Nikkaji Number: J266.742H
• Wikidata: Q72446742
• Mol file: 7697-26-9.mol

Synonyms:3-Bromo-4-methylbenzoic acid;7697-26-9;3-Bromo-4-methylbenzoicacid;3-Bromo-p-toluic Acid;Benzoic acid, 3-bromo-4-methyl-;R2RQS96EGB;EINECS 231-712-1;NSC-243715;3-Bromo-4-Methyl-Benzoic Acid;MFCD00002488;bromo-p-toluic acid;NSC243715;bromo-para-toluic acid;UNII-R2RQS96EGB;3-bromo4-methylbenzoic acid;SCHEMBL154862;3-Bromo-4-methyl benzoic acid;DTXSID60227751;3-bromanyl-4-methyl-benzoic acid;P-TOLUIC ACID, 3-BROMO-;BCP24534;STR05274;CK2240;STK053805;AKOS000319488;AC-7748;CS-W007779;NSC 243715;A9753;AM20060119;B3049;FT-0615248;EN300-92405;A840107;J-511939;3-Bromo-4-methylbenzoic acid, technical grade, 85%;Z57204180

Chemical Property of 3-Bromo-4-methylbenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 6.97E-05mmHg at 25°C
• Melting Point: 200-202 °C(lit.)
• Boiling Point: 329.8 °C at 760 mmHg
• PKA: 3.98±0.10(Predicted)
• Flash Point: 153.3 °C
• PSA: 37.30000
• Density: 1.599 g/cm³
• LogP: 2.45570
• Storage Temp.: Room temperature.
• Water Solubility.: Soluble in methanol. Insoluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.96294
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-4-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38-37/38-36
• Safety Statements: 26-37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)Br
• Uses: 3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.

Technology Process of 3-Bromo-4-methylbenzoic acid

There total 31 articles about 3-Bromo-4-methylbenzoic 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: 86.0%

p-Toluic acid (99-94-5) → 3-bromo-4-methylbenzoic acid (7697-26-9)

Guidance literature:

With potassium nitrate; potassium bromide; In water; trifluoroacetic acid; at 20 ℃; for 24h; Product distribution; under argon,;

Reference yield: 71.0%

p-Toluic acid (99-94-5) → 3-bromo-4-methylbenzoic acid (7697-26-9) + 1-bromomethyl-4-bromobenzene (589-15-1)

Guidance literature:

With Oxone; sodium carbonate; sodium bromide; In methanol; water; at 20 ℃; for 24h;

DOI:10.1081/SCC-120005997

Reference yield: 17.7%

p-Toluic acid (99-94-5) → 4-bromomethylbenzoic Acid (6232-88-8) + terephthalic acid (100-21-0) + 3-bromo-4-methylbenzoic acid (7697-26-9) + p-acetoxymethyl benzoic acid (15561-46-3) + 4-Carboxybenzaldehyde (619-66-9) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With cobalt(III) acetate; sodium bromide; In water; trifluoroacetic acid; at 72 ℃; for 2.5h; Product distribution; other oxidizing agents (Mn(III) triacetate, lead tetraacetate, cerium ammonium nitrate), other time and temperature.;

upstream raw materials:

2-bromo-4-ethyl-1-methyl-benzene

3-bromo-4-methyl-benzonitrile

2-bromo-1-methyl-4-propyl-benzene

p-Toluic acid

Downstream raw materials:

4-methyl-3-phenylthiobenzoic acid

diphenyldisulfane

3-bromo-4-methylbenzoic acid tert-butyl ester

3-bromo-4-methylbenzoyl chloride

Refernces

• 1、 Zhang, Rui,Lei, Lin,Xu, Yun-Gen,Hua, Wei-Yi,Gong, Guo-Qing. "Benzimidazol-2-yl or benzimidazol-2-ylthiomethyl benzoylguanidines as novel Na+/H+ exchanger inhibitors, synthesis and protection against ischemic-reperfusion injury". . p. 2430 - 2433. Retrieved 2008/04/18.
• 2、 Nishida, Masakazu,Hosokawa, Kenzo,Ueda, Teruo,Aoki, Toshiki,Muramatsu, Hiroshige. "SYNTHESIS AND POLYMERIZATION OF 2,5-DISUBSTITUTED PHENYLACETYLENES CONTAINING TRIFLUOROMETHYL GROUPS". . p. 35 - 52. Retrieved 2007/10/02.