3,5-Dibromo-4-methylbenzoic acid

Base Information

• Chemical Name: 3,5-Dibromo-4-methylbenzoic acid
• CAS No.: 67973-32-4
• Molecular Formula: C8H6Br2O2
• Molecular Weight: 293.942
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70350004
• Wikidata: Q82125675
• Mol file: 67973-32-4.mol

Synonyms:3,5-dibromo-4-methylbenzoic acid;67973-32-4;3,5-Dibromo-p-toluic acid;Benzoic acid, 3,5-dibromo-4-methyl-;MFCD00017544;3,5-Dibromo-4-methylbenzoicacid;3,5-dibromo-4-methyl-benzoic Acid;SCHEMBL1071876;AMY6417;DTXSID70350004;(2-m-Tolyl-thiazol-4-yl)methanol;BBL023595;STL120556;TD1021;AKOS003307282;CS-W009985;PS-7163;NCGC00325337-01;AC-26035;SY109373;BB 0246907;FT-0614518;A20278;AB01319763-02;AE-848/00890001

Chemical Property of 3,5-Dibromo-4-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 2.82E-06mmHg at 25°C
• Melting Point: 242 ºC
• Refractive Index: 1.627
• Boiling Point: 374.6 °C at 760 mmHg
• PKA: 3.59±0.10(Predicted)
• Flash Point: 180.3 °C
• PSA: 37.30000
• Density: 1.951 g/cm³
• LogP: 3.21820
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 293.87141
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dibromo-4-methylbenzoic acid ^*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=C1Br)C(=O)O)Br

Technology Process of 3,5-Dibromo-4-methylbenzoic acid

There total 6 articles about 3,5-Dibromo-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:

Methyl 3,5-Dibromo-4-methylbenzoate (74896-66-5) → 3,5-dibromo-4-methylbenzoic acid (67973-32-4)

Guidance literature:

With water; potassium hydroxide; In methanol; at 60 ℃; for 2h;

DOI:10.1016/j.bmcl.2012.03.011

Reference yield:

1-(3,5-dibromo-4-methyl-phenyl)-ethanone (55548-03-3) → 3,5-dibromo-4-methylbenzoic acid (67973-32-4)

Guidance literature:

With alkali hypobromite;

DOI:10.1021/jo01104a003

Reference yield:

para-methylacetophenone (122-00-9) → 3,5-dibromo-4-methylbenzoic acid (67973-32-4)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / anschliessend mit Brom

2: alkali hypobromite

With aluminium trichloride; alkali hypobromite;

DOI:10.1021/jo01104a003

upstream raw materials:

1-(3,5-dibromo-4-methyl-phenyl)-ethanone

bromoxynil

3,5-dibromo-4-methylaniline

para-methylacetophenone

Downstream raw materials:

C₁₀H₈Br₂N₂O

C₂₀H₃₀N₆O

phenylmethyl 4-methyl-3-[(2-pyrrolidin-1-ylethyl)(trifluoroacetyl)amino]-5-[4-(trifluoroacetyl)piperazin-1-yl]benzoate

1,1-dimethylethyl {4-methyl-3-[(2-pyrrolidin-1-ylethyl)(trifluoroacetyl)amino]-5-[4-(trifluoroacetyl)piperazin-1-yl]phenyl}carbamate

Refernces