2-Bromo-6-methylbenzoic acid

Base Information

• Chemical Name: 2-Bromo-6-methylbenzoic acid
• CAS No.: 90259-31-7
• Molecular Formula: C8H7BrO2
• Molecular Weight: 215.046
• Hs Code.: 29163990
• European Community (EC) Number: 626-749-9
• DSSTox Substance ID: DTXSID80370814
• Nikkaji Number: J1.245.205E
• Wikidata: Q72446755
• Mol file: 90259-31-7.mol

Synonyms:2-Bromo-6-methylbenzoic acid;90259-31-7;2-bromo-6-methyl-benzoic Acid;6-Bromo-o-toluic acid;Benzoic acid, 2-bromo-6-methyl-;MFCD01310788;2-Bromo-6-methylbenzoicacid;Bromtoluylsaure;Bromotoluic acid;SCHEMBL697453;DTXSID80370814;ICXBPDJQFPIBSS-UHFFFAOYSA-N;CL8032;2-Bromo-6-methylbenzoic acid, 96%;AKOS005254436;CS-W007644;PS-7947;SB39740;AC-26012;SY024836;AM20041363;B4097;FT-0650505;A20198;EN300-136378;Z1269193165

Chemical Property of 2-Bromo-6-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 108-112 °C
• Refractive Index: 1.595
• Boiling Point: 307.043 °C at 760 mmHg
• PKA: 2.56±0.31(Predicted)
• Flash Point: 139.495 °C
• PSA: 37.30000
• Density: 1.6 g/cm³
• LogP: 2.45570
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• 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

2-Bromo-6-methylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-36/37/39-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)Br)C(=O)O

Technology Process of 2-Bromo-6-methylbenzoic acid

There total 8 articles about 2-Bromo-6-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: 94.0%

2-thieno[3,2-b]pyridin-5-yl-ethylamine (1352898-58-8) → 2-bromo-6-methylbenzoic acid (90259-31-7)

Guidance literature:

In methanol; thionyl chloride;

Reference yield: 85.0%

carbon dioxide (124-38-9,18923-20-1) + 2,3-dibromotoluene (61563-25-5) → 2-methylphenyl bromide (95-46-5) + 2-bromo-6-methylbenzoic acid (90259-31-7)

Guidance literature:

2,3-dibromotoluene; With isopropylmagnesium chloride; In tetrahydrofuran; at -40 ℃; for 2h;

carbon dioxide; With hydrogenchloride; In tetrahydrofuran; for 1h; Further stages.;

DOI:10.1055/s-2006-947362

Reference yield: 71.0%

2-amino-6-methylbenzoic acid (4389-50-8) → 2-bromo-6-methylbenzoic acid (90259-31-7)

Guidance literature:

2-amino-6-methylbenzoic acid; With hydrogen bromide; acetic acid; sodium nitrite; In water; at 0 ℃; Inert atmosphere;

With copper(I) bromide; In water; at 0 - 65 ℃; Inert atmosphere;

DOI:10.1021/jacs.5b00033

upstream raw materials:

methyl 2-bromo-6-methyl-benzoate

2-amino-6-methylbenzoic acid

carbon dioxide

2,3-dibromotoluene

Downstream raw materials:

2-Bromo-6-(3-isopropenyl-4-methyl-pent-3-enyl)-benzoic acid

methyl 2-bromo-6-methyl-benzoate

4-[[(2,6-Dichlorophenyl)carbonyl]amino]-N-[(2-bromo-6-methylphenyl)carbonyl]-L-phenylalanine methyl ester

7-(4-Fluorophenyl)-2-(2-thieno[3,2-b]pyridin-5-ylethyl)isoindolin-1-one