3-Nitrophenyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: 3-Nitrophenyl 4-methylbenzenesulfonate
• CAS No.: 3899-90-9
• Molecular Formula: C13H11NO5S
• Molecular Weight: 293.3
• Hs Code.: 2906299090
• European Community (EC) Number: 622-247-9
• NSC Number: 6905
• DSSTox Substance ID: DTXSID60192273
• Nikkaji Number: J209.045G
• Wikidata: Q83064927
• ChEMBL ID: CHEMBL1875735
• Mol file: 3899-90-9.mol

Synonyms:3899-90-9;3-Nitrophenyl 4-methylbenzenesulfonate;p-Toluenesulfonic Acid 3-Nitrophenyl Ester;m-Nitrophenyl tosylate;(3-nitrophenyl) 4-methylbenzenesulfonate;3-Nitrophenyl tosylate;p-Toluenesulfonic acid, m-nitrophenyl ester;BRN 2663852;AI3-03741;MLS002637950;Benzenesulfonic acid, 4-methyl-, 3-nitrophenyl ester;3-Nitrophenyl p-Toluenesulfonate;3-nitrophenyl 4-methylbenzene-1-sulfonate;4-methylbenzenesulfonic acid (3-nitrophenyl) ester;SCHEMBL4838474;m-Nitrophenyl p-toluenesulfonate;CHEMBL1875735;DTXSID60192273;NSC6905;HMS3080N07;NSC 6905;NSC-6905;MFCD00060140;AKOS008680915;3-Nitrophenyl 4-methylbenzenesulfonate #;AS-63653;p-Toluenesulfonic acid m-nitrophenyl ester;SMR001547457;3-nitrophenyl 4-methyl-1-benzenesulfonate;LS-154175;CS-0316026;FT-0635054;T1210;D92474;EN300-7160710;A824371;TOLUENE-4-SULFONIC ACID 3-NITRO-PHENYL ESTER;D-alpha-(4-hydroxy-6-methylnicotinamido)-4-hydroxylphenylaceticacid

Chemical Property of 3-Nitrophenyl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 5.74E-08mmHg at 25°C
• Melting Point: 113oC
• Boiling Point: 453°Cat760mmHg
• Flash Point: 227.8°C
• PSA: 97.57000
• Density: 1.388g/cm³
• LogP: 4.27490
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 293.03579362
• Heavy Atom Count: 20
• Complexity: 431

Purity/Quality:

97% ^*data from raw suppliers

3-Nitrophenyl p-Toluenesulfonate >98.0%(GC) ^*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)OC2=CC=CC(=C2)[N+](=O)[O-]
• Recent ClinicalTrials: Comparison of the Efficacy and Tolerability of T1210 and Olopatadine Hydrochloride 0.1% in the Treatment of Seasonal Allergic Conjunctivitis

Technology Process of 3-Nitrophenyl 4-methylbenzenesulfonate

There total 13 articles about 3-Nitrophenyl 4-methylbenzenesulfonate 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: 89.0%

meta-nitrophenol (554-84-7) + 3-cyclohexyl-1-(1-p-tosylazetidin-2-yl)prop-2-yn-1-one → 3-nitrophenyl 4-methylbenzenesulfonate (3899-90-9) + 2-cyclohexyl-1-azabicyclo[3.2.0]hept-2-en-4-one

Guidance literature:

With C₁₈H₃₃AuP⁽¹⁺⁾*BF₄^(1-); In 1,2-dichloro-ethane; at 30 ℃; for 1h;

DOI:10.1002/anie.201604329

Reference yield: 87.0%

meta-nitrophenol (554-84-7) + 1-(1-p-tosylazetidin-2-yl)non-2-yn-1-one → 3-nitrophenyl 4-methylbenzenesulfonate (3899-90-9) + 2-hexyl-1-azabicyclo[3.2.0]hept-2-en-4-one

Guidance literature:

With C₁₈H₃₃AuP⁽¹⁺⁾*BF₄^(1-); In 1,2-dichloro-ethane; at 70 ℃; for 0.5h; Reagent/catalyst; Temperature;

DOI:10.1002/anie.201604329

Reference yield: 83.0%

meta-nitrophenol (554-84-7) + 5-[(tert-butyldiphenylsilyl)oxy]-1-(1-p-tosylazetidin-2-yl)pent-2-yn-1-one → 3-nitrophenyl 4-methylbenzenesulfonate (3899-90-9) + 2-(2-((tert-butyldiphenylsilyl)oxy)ethyl)-1-azabicyclo[3.2.0]hept-2-en-4-one

Guidance literature:

With C₁₈H₃₃AuP⁽¹⁺⁾*BF₄^(1-); In 1,2-dichloro-ethane; at 30 ℃; for 1.5h;

DOI:10.1002/anie.201604329

upstream raw materials:

meta-nitrophenol

p-toluenesulfonyl chloride

Downstream raw materials:

2^I-O-(p-toluenesulfonyl)-β-cyclodextrin

m-(2-imidazolylazo)phenyl p-toluenesulfonate

m-(2-imidazolylazo)phenol

meta-nitrophenol