2-Methoxy-4-nitrobenzenesulfonyl Chloride - ≥97% , CAS No.21320-91-2

CAS: 21320-91-2 Cat. No.: M158635 Molecular Weight: 251.64 EC Number: 627-635-1

GRADE & PURITY ≥97%

Synonyms

NSC 211731 | 2-methoxy-4-nitrobenzenesulphonyl chloride | Benzenesulfonyl chloride, 2-methoxy-4-nitro- | J-013992 | STL554184 | 2-methoxy-4 nitrobenzenesulfonyl chloride | 2-Methoxy-4-nitrobenzene-1-sulfonyl chloride | AKOS005206969 | FT-0638110 | 2-Metho

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Methoxy-4-nitrobenzenesulfonyl chloride [4-(chlorosulphonyl)-3-methoxynitrobenzene] may be used to synthesize 2-methoxy-4-nitro-N-o-tolyl-benzenesulfonamide.

Specifications

Synonyms

NSC 211731 | 2-methoxy-4-nitrobenzenesulphonyl chloride | Benzenesulfonyl chloride, 2-methoxy-4-nitro- | J-013992 | STL554184 | 2-methoxy-4 nitrobenzenesulfonyl chloride | 2-Methoxy-4-nitrobenzene-1-sulfonyl chloride | AKOS005206969 | FT-0638110 | 2-Metho

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)Cl
• IUPAC Name: 2-methoxy-4-nitrobenzenesulfonyl chloride
• InChIKey: QECYXMKYZQXEHM-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)Cl
• WGK Germany: 3
• Molecular Weight: 251.64
• Reaxy-Rn: 2136023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2136023&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Benzenesulfonyl chlorides Methoxyanilines Anisoles Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Benzenesulfonyl chloride - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenol ether - Methoxybenzene - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Sulfonyl halide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Sulfonyl chloride - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: Soluble in Toluene
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 90-95 °C
• Molecular Weight: 251.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.966 Da
• Monoisotopic Mass: 250.966 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 332.000
• 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