Methyl 4-nitrobenzenesulfonate - ≥99% , CAS No.6214-20-6

CAS: 6214-20-6 Cat. No.: M171221 Molecular Weight: 217.2 EC Number: 228-282-2

GRADE & PURITY ≥99%

Synonyms

Methyl 4-nitrobenzenesulphonate | Methyl p-nitrobenzenesulfonate | A833607 | SCHEMBL468315 | SY284976 | Methyl p-nitrotosylate | SCHEMBL14391651 | METHYL P-NITROBENZENESULFONATE [MI] | D83288 | BS-17346 | Benzenesulfonic acid, 4-nitro-, methyl ester | Met

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reaction between methyl 4-nitrobenzenesulfonate and bromide ions has been studied in mixed single-chain-gemini micellar solutions.[1] Kinetics of SN2 reactions of methyl 4-nitrobenzenesulfonate with ammonia, primary amines, secondary amines, tertiary amines and anionic nucleophiles has been studied.

Specifications

Synonyms

Methyl 4-nitrobenzenesulphonate | Methyl p-nitrobenzenesulfonate | A833607 | SCHEMBL468315 | SY284976 | Methyl p-nitrotosylate | SCHEMBL14391651 | METHYL P-NITROBENZENESULFONATE [MI] | D83288 | BS-17346 | Benzenesulfonic acid, 4-nitro-, methyl ester | Met

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182769
• Canonical Smiles: COS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: methyl 4-nitrobenzenesulfonate
• InChIKey: RMNJNEUWTBBZPT-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• Isomeric SMILES: COS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 217.2
• Reaxy-Rn: 2277327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2277327&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Nitrobenzenesulfonates
• Alternative Parents: p-Bromobenzenesulfonates Benzenesulfonate esters Nitrobenzenes Benzenesulfonyl compounds Arylsulfonic acids and derivatives Nitroaromatic compounds Organosulfonic acid esters Sulfonyls Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-nitrobenzenesulfonate - P-bromobenzenesulfonate - Benzenesulfonate ester - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: acetone: soluble 5%, clear, faintly yellow to greenish-yellow
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 89-92°C
• Molecular Weight: 217.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.004 Da
• Monoisotopic Mass: 217.004 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhongsheng Wang, Chunlei Zhu, Jiandong Liu, Xinhong Hu, Yulu Yang, Shihan Qi, Huaping Wang, Daxiong Wu, Junda Huang, Pengbin He, Jianmin Ma.  (2023)  Catalytically Induced Robust Inorganic-Rich Cathode Electrolyte Interphase for 4.5 V Li||NCM622 Batteries.  ADVANCED FUNCTIONAL MATERIALS,  33  (19): (2212150).  [PMID:] [10.1002/adfm.202212150]