4-{Methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid

Base Information

• Chemical Name: 4-{Methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid
• CAS No.: 16879-68-8
• Molecular Formula: C₁₅H₁₅NO₄S
• Molecular Weight: 305.354
• Hs Code.: 2935009090
• European Community (EC) Number: 827-637-4
• NSC Number: 86647
• DSSTox Substance ID: DTXSID40292987
• Wikidata: Q82031524
• ChEMBL ID: CHEMBL1732541
• Mol file: 16879-68-8.mol

Synonyms:16879-68-8;4-{methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid;4-[methyl-(4-methylphenyl)sulfonylamino]benzoic acid;4-[Methyl[(4-methylphenyl)sulfonyl]amino]benzoic acid;4-(N,4-Dimethylphenylsulfonamido)benzoic acid;NSC86647;Oprea1_413702;Oprea1_736408;MLS000056540;4-[Methyl-(toluene-4-sulfonyl)-amino]-benzoic acid;CHEMBL1732541;SCHEMBL11441218;DTXSID40292987;HMS2312A14;MFCD01427489;NSC-86647;STL227158;AKOS000379792;SB82735;SMR000067773;4-(N,4-Dimethylphenylsulfonamido)benzoicacid;CS-0308145;EU-0077829;EN300-10952;4-(N-methyl4-methylbenzenesulfonamido)benzoic acid;SR-01000489615;4-(N-methyl-4-methylbenzenesulfonamido)benzoic acid;SR-01000489615-1;Z57041985

Chemical Property of 4-{Methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid

Chemical Property:

• Vapor Pressure: 5.52E-11mmHg at 25°C
• Boiling Point: 504.1°Cat760mmHg
• Flash Point: 258.7°C
• PSA: 83.06000
• Density: 1.351g/cm³
• LogP: 3.59910
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 305.07217913
• Heavy Atom Count: 21
• Complexity: 455

Purity/Quality:

99% ^*data from raw suppliers

4-{Methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-{Methyl[(4-methylphenyl)sulfonyl]amino}benzoic acid

There total 7 articles about 4-{Methyl[(4-methylphenyl)sulfonyl]amino}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: 58.0%

4-[(4-methylphenyl)sulfonamido]benzoic acid (37028-85-6) + dimethyl sulfate (77-78-1) → 4-benzoesaeure (16879-68-8)

Guidance literature:

With potassium hydroxide; In water; for 1h; Heating;

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → 4-benzoesaeure (16879-68-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 72 percent / KOH / H₂O / 1) 65 degC, 20 min, 2) reflux, 5 min

2: 58 percent / KOH / H₂O / 1 h / Heating

With potassium hydroxide; In water;

Reference yield:

N-(4-bromophenyl)-4-methylbenzenesulfonamide (32857-48-0) → 4-benzoesaeure (16879-68-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / KOH / H₂O / 1) 40 degC, 15 min, 2) reflux, 10 min

With potassium hydroxide; In water;

upstream raw materials:

carbon dioxide

N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide

4-[(4-methylphenyl)sulfonamido]benzoic acid

dimethyl sulfate