2,4-Dinitrophenylsulfenyl Chloride - ≥96%(T) , CAS No.528-76-7

CAS: 528-76-7 Cat. No.: D154272 Molecular Weight: 234.61 Beilstein Registry Number: 405600 EC Number: 208-441-2

GRADE & PURITY ≥96%(T)

Synonyms

(2,4-dinitrophenyl) thiohypochlorite | EN300-20615 | UNII-6XLF60A5YM | DTXSID6060181 | Benzenesulfenyl chloride,4-dinitro- | EINECS 208-441-2 | Benzenesulfenyl chloride, 2,4-dinitro- | 6XLF60A5YM | MFCD00007129 | Dnp-sulfenyl chloride | 2,4-DINITROBENZENE

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2,4-Dinitrobenzenesulfenyl chloride undergoes addition reactions with transannularly substituted cycloalkenes and norbornenes. 2,4-Dinitrobenzenesulfenyl chloride can convert allylic alcohols to dienes by 1,4-elimination.

2,4-Dinitrobenzenesulfenyl chloride was used in preparation of chlorine and bromine biphenyls.

Specifications

Synonyms

(2, 4-dinitrophenyl) thiohypochlorite | EN300-20615 | UNII-6XLF60A5YM | DTXSID6060181 | Benzenesulfenyl chloride, 4-dinitro- | EINECS 208-441-2 | Benzenesulfenyl chloride, 2, 4-dinitro- | 6XLF60A5YM | MFCD00007129 | Dnp-sulfenyl chloride | 2, 4-DINITROBENZENE

Specifications & Purity

≥96%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(T)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCl
• IUPAC Name: (2,4-dinitrophenyl) thiohypochlorite
• InChIKey: GPXDNWQSQHFKRB-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCl
• WGK Germany: 3
• Molecular Weight: 234.61
• Beilstein: 405600
• Reaxy-Rn: 405600
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=405600&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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Sulfenyl halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Sulfenyl compound - Sulfenyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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 CH2Cl2. Insoluble in ether.
• Sensitivity: Moisture sensitive，heat sensitive
• Melt Point(°C): 96℃
• Molecular Weight: 234.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 233.95 Da
• Monoisotopic Mass: 233.95 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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