3-Bromo-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Bromo-5-methylbenzoic acid
• CAS No.: 58530-13-5
• Molecular Formula: C8H7BrO2
• Molecular Weight: 215.046
• Hs Code.: 2916310090
• European Community (EC) Number: 651-331-8
• DSSTox Substance ID: DTXSID00392432
• Wikidata: Q72446727
• Mol file: 58530-13-5.mol

Synonyms:3-bromo-5-methylbenzoic acid;58530-13-5;3-bromo-5-methyl-benzoic Acid;Benzoic acid, 3-bromo-5-methyl-;MFCD02684926;3-Bromo-5-methylbenzoicAcid;5-bromo-3-methylbenzoic acid;SCHEMBL696914;DTXSID00392432;NWOMVQDBDBUANF-UHFFFAOYSA-N;BCP24558;CL8076;AKOS015919994;AB12648;CS-W014908;GS-4081;SY018398;AM20060680;FT-0761034;EN300-86067;J-512036;Z1205656813

Chemical Property of 3-Bromo-5-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000133mmHg at 25°C
• Melting Point: 178-179.5℃
• Boiling Point: 320.3±30.0 °C(Predicted)
• PKA: 3.88±0.10(Predicted)
• Density: 1.599±0.06 g/cm3 (20 oC 760 Torr)
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

97% ^*data from raw suppliers

3-BROMO-5-METHYLBENZOIC ACID ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)Br)C(=O)O
• Uses: 3-Bromo-5-methylbenzoic Acid is an intermediate used to synthesize quinoline amide derivatives as novel VEGFR-2 inhibitors

Technology Process of 3-Bromo-5-methylbenzoic acid

There total 8 articles about 3-Bromo-5-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: 60.0%

(3-bromo-5-methylphenyl)methanol (648439-19-4) → 3-bromo-5-methyl-benzoic acid (58530-13-5)

Guidance literature:

With potassium permanganate; In water; acetone; for 1h; Reflux;

Reference yield: 29.0%

5-bromo-1,3-xylene (556-96-7) → 3-bromo-5-methyl-benzoic acid (58530-13-5)

Guidance literature:

With potassium permanganate; water; at 80 ℃; for 2.25h;

Reference yield:

2-Amino-5-methylbenzoic acid (2941-78-8) → 3-bromo-5-methyl-benzoic acid (58530-13-5)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / acetic acid

2: 2) hypophosphorus acid / 1) diazotization

With bromine; hypophosphorous acid; In acetic acid;

DOI:10.1021/jo00290a041

upstream raw materials:

2-amino-3-bromo-5-methylbenzoic acid

5-bromo-1,3-xylene

nitric acid

2-bromo-4-methyl-α-isonitrosoacetanilide

Downstream raw materials:

3-bromo-5-methylbenzonitrile

methyl 3-bromo-5-methylbenzoate

methyl 3-amino-5-methylbenzoate

3-bromo-5-methylbenzamide