2-Amino-4-(methylsulfonyl)benzoic acid

Base Information

• Chemical Name: 2-Amino-4-(methylsulfonyl)benzoic acid
• CAS No.: 393085-45-5
• Molecular Formula: C8H9 N O4 S
• Molecular Weight: 215.23
• Hs Code.: 2922499990
• European Community (EC) Number: 630-048-3
• DSSTox Substance ID: DTXSID90375512
• Nikkaji Number: J1.768.965G
• Wikidata: Q82164062
• Mol file: 393085-45-5.mol

Synonyms:2-Amino-4-(methylsulfonyl)benzoic acid;393085-45-5;2-amino-4-methylsulfonylbenzoic acid;2-amino-4-methanesulfonylbenzoic acid;2-Amino-4-(methylsulfonyl)benzoicacid;2-amino-4-(methylsulphonyl)benzoic acid;MFCD04037927;mesotrione TP2;Benzoic acid, 2-amino-4-(methylsulfonyl)-;SCHEMBL1018611;DTXSID90375512;KFOGGDGNOLZBNY-UHFFFAOYSA-N;AC6059;AKOS015854743;2-amino-4-methanesulfonyl-benzoic acid;AB17030;PS-5934;SY198000;CS-0150148;FT-0676960;EN300-217341;A873668;2-Amino-4-(methylsulfonyl)benzoic acid, AldrichCPR;Z1269205919

Chemical Property of 2-Amino-4-(methylsulfonyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.48E-10mmHg at 25°C
• Melting Point: 245°C
• Refractive Index: 1.602
• Boiling Point: 493.5°Cat760mmHg
• PKA: 4.24±0.10(Predicted)
• Flash Point: 252.2°C
• PSA: 105.84000
• Density: 1.473g/cm³
• LogP: 2.03250
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 215.02522894
• Heavy Atom Count: 14
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-4-(methylsulfonyl)benzoicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)N

Technology Process of 2-Amino-4-(methylsulfonyl)benzoic acid

There total 7 articles about 2-Amino-4-(methylsulfonyl)benzoic 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: 59.0%

1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene (1671-49-4) → 2-amino-4-(methylsulfonyl)benzoic acid (393085-45-5)

Guidance literature:

With selenium; cobalt(II) chloride hexahydrate; nitrobenzene; In methanol; water; dimethyl sulfoxide; at 90 ℃; for 5h; Inert atmosphere;

DOI:10.1039/d0gc04407e

Reference yield:

mesotrione (104206-82-8,435270-61-4) → 2-amino-4-(methylsulfonyl)benzoic acid (393085-45-5) + 4-methanesulfonyl-2-nitro-benzoic acid (110964-79-9)

Guidance literature:

With TiO₂ Degussa P₂₅; oxygen; In water; pH=4; Reagent/catalyst; pH-value; Wavelength; Kinetics; Mechanism; UV-irradiation;

DOI:10.1016/j.molcata.2014.04.033

Reference yield:

mesotrione (104206-82-8,435270-61-4) → 2-amino-4-(methylsulfonyl)benzoic acid (393085-45-5) + xanthene-1,9-dione-3,4-dihydro-6-methylsulfonyl + 2-hydroxy-4-(methylsulfonyl)-2-nitrobenzoic acid (108153-42-0) + 4-methanesulfonyl-2-nitro-benzoic acid (110964-79-9)

Guidance literature:

With water; copper(l) chloride; for 24h; pH=6.5; Kinetics; Irradiation;

DOI:10.1016/j.jphotochem.2015.09.010

upstream raw materials:

4-methanesulfonyl-2-nitro-benzoic acid

1‐methyl‐4‐(methylsulfonyl)‐2‐nitrobenzene

Methyl p-tolyl sulfone

mesotrione

Downstream raw materials:

2-amino-N-methyl-4-(methylsulfonyl)benzamide

2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridyl]amino]-N-methyl-4-methylsulfonyl-benzamide