Benzenesulfonyl isocyanate - ≥95% , CAS No.2845-62-7

CAS: 2845-62-7 Cat. No.: B113719 Molecular Weight: 183.18 Beilstein Registry Number: 743441 EC Number: 220-640-6

GRADE & PURITY ≥95%

Synonyms

EINECS 220-640-6 | phenyl sulfonyl isocyanate | phenylsulfonylisocyanate | Benzenesulfonylisocyanate | Benzenesulfonyl isocyanate, 95% | benzenesulphonylisocyanate | AKOS005206912 | Benzenesulfonyl isocyanate | benzene sulphonyl isocyanate | SCHEMBL7211 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Benzenesulfonyl isocyanate reacts with ethanol and phenol to yield normal urethan products
Benzenesulfonyl isocyanate was used in synthesis of sterically hindered derivatives of phenols and alcohols. It was also used in the reaction of semi crystalline poly(ether ether ketone) films with carbonyl selective reagents to produce modified film samples

Specifications

Synonyms

EINECS 220-640-6 | phenyl sulfonyl isocyanate | phenylsulfonylisocyanate | Benzenesulfonylisocyanate | Benzenesulfonyl isocyanate, 95% | benzenesulphonylisocyanate | AKOS005206912 | Benzenesulfonyl isocyanate | benzene sulphonyl isocyanate | SCHEMBL7211 |

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)N=C=O
• IUPAC Name: N-(oxomethylidene)benzenesulfonamide
• InChIKey: UJYAZVSPFMJCLW-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)N=C=O
• WGK Germany: 3
• UN Number: 2922
• Molecular Weight: 183.18
• Beilstein: 743441
• Reaxy-Rn: 743441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743441&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Sulfonyl isocyanates Organosulfonic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Sulfonyl isocyanate - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

• Sensitivity: Moisture sensitive，heat sensitive
• Refractive Index: 1.535-1.537
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 130°C
• Molecular Weight: 183.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.999 Da
• Monoisotopic Mass: 182.999 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 278.000
• 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