3-((Ethylphenylamino)methyl)benzenesulfonic acid

Base Information

• Chemical Name: 3-((Ethylphenylamino)methyl)benzenesulfonic acid
• CAS No.: 101-11-1
• Molecular Formula: C15H17NO3S
• Molecular Weight: 291.371
• Hs Code.: 2921499090
• European Community (EC) Number: 202-916-8
• UNII: 9CA7X98HXU
• DSSTox Substance ID: DTXSID5029136
• Nikkaji Number: J29.586H
• Wikidata: Q27272353
• ChEMBL ID: CHEMBL3186007
• Mol file: 101-11-1.mol

Synonyms:101-11-1;N-ethyl-N-benzylaniline-3'-sulfonic acid;3-((Ethyl(phenyl)amino)methyl)benzenesulfonic acid;3-((Ethylphenylamino)methyl)benzenesulfonic acid;alpha-N-Ethylanilinotoluene-3-sulphonic acid;3-{[ethyl(phenyl)amino]methyl}benzenesulfonic acid;3-[(N-ethylanilino)methyl]benzenesulfonic acid;UNII-9CA7X98HXU;9CA7X98HXU;DTXSID5029136;EINECS 202-916-8;Benzenesulfonic acid, 3-((ethylphenylamino)methyl)-;Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-;N-ETHYL-N-(3-SULFOBENZYL)ANILINE;alpha-(N-Ethylanilino)-m-toluenesulfonic acid;.alpha.-(N-Ethylanilino)-m-toluenesulfonic acid;SCHEMBL735955;DTXCID409136;N-m-sulphobenzyl-N-ethylaniline;CHEMBL3186007;Ethyl Benzyl Aniline, Sulfonic Acid;Tox21_300921;MFCD00035761;AKOS015900085;alpha-N-ethylanilinotoluen-3-sulfonsyre;GS-3444;SB82074;NCGC00248209-01;NCGC00254824-01;CAS-101-11-1;FT-0631532;N-ETHYL-N-(3'-SULFO) BENZYLANILINE;E80395;m-Toluenesulfonic acid, alpha-(N-ethylanilino)-;A897236;W-108927;.ALPHA.-N-ETHYLANILINOTOLUENE-3-SULFONIC ACID;3-{[ethyl(phenyl)amino]methyl}benzene-1-sulfonic acid;N-ETHYL-N-BENZYLAMINOBENZENE-3'-SULFONIC ACID;N-Ethyl-N-benzylaniline-3'-sulfonic acid, AldrichCPR;Q27272353;M-TOLUENESULFONIC ACID, .ALPHA.-(N-ETHYLANILINO)-;N-Ethyl-N-Benzylaniline-3-Sulfonic acid;N-ethyl-N-benzyl aniline-3'-sulfonic acid

Chemical Property of 3-((Ethylphenylamino)methyl)benzenesulfonic acid

Chemical Property:

• Appearance/Colour: white powder
• Refractive Index: 1.617
• PKA: -0.78±0.18(Predicted)
• PSA: 65.99000
• Density: 1.281 g/cm³
• LogP: 4.04060
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 291.09291458
• Heavy Atom Count: 20
• Complexity: 384

Purity/Quality:

99% ^*data from raw suppliers

3-((Ethyl(phenyl)amino)methyl)benzenesulfonicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-((Ethylphenylamino)methyl)benzenesulfonic acid

There total 3 articles about 3-((Ethylphenylamino)methyl)benzenesulfonic 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%

→ N-ethyl-N-benzylaniline-3'-sulfonic acid (101-11-1)

Guidance literature:

With water; sodium hydroxide; In methanol; at 70 ℃; for 2h;

Reference yield:

N-benzyl-N-ethylaniline (92-59-1) → N-ethyl-N-benzylaniline-3'-sulfonic acid (101-11-1)

Guidance literature:

With sulfuric acid;

DOI:10.1002/hlca.19420250610

Reference yield:

sulfuric acid (7664-93-9) + N-benzyl-N-ethylaniline (92-59-1) → 4-(N-ethyl-anilinomethyl)-benzenesulfonic acid (92-60-4) + 2-(N-ethyl-anilinomethyl)-benzenesulfonic acid (4544-74-5) + N-ethyl-N-benzylaniline-3'-sulfonic acid (101-11-1)

Guidance literature:

DOI:10.1002/hlca.19420250610

upstream raw materials:

N-benzyl-N-ethylaniline

sulfuric acid

Downstream raw materials:

C₂₁H₂₂N₄O₃S

C₃₆H₃₆N₆O₆S₂

C₄₄H₄₄N₆O₆S₂

2,4,6-tribromoaniline

Refernces