4-Fluorobenzenesulfonyl isocyanate - ≥95% , CAS No.3895-25-8

CAS: 3895-25-8 Cat. No.: F352488 Molecular Weight: 201.17 EC Number: 622-995-6

GRADE & PURITY ≥95%

Synonyms

DTXSID10369872 | AKOS015916427 | 4-Fluorobenzene-1-sulfonyl isocyanate | 4-Fluorobenzenesulfonyl isocyanate, 95% | p-fluorobenzenesulfonyl isocyanate | FHMRJRSOWRCSKA-UHFFFAOYSA-N | 4-FLUOROphenylsulfonylisoCYANATE | 4-fluoro-N-(oxomethylidene)benzenesulf

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID10369872 | AKOS015916427 | 4-Fluorobenzene-1-sulfonyl isocyanate | 4-Fluorobenzenesulfonyl isocyanate, 95% | p-fluorobenzenesulfonyl isocyanate | FHMRJRSOWRCSKA-UHFFFAOYSA-N | 4-FLUOROphenylsulfonylisoCYANATE | 4-fluoro-N-(oxomethylidene)benzenesulf

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(=CC=C1F)S(=O)(=O)N=C=O
• IUPAC Name: 4-fluoro-N-(oxomethylidene)benzenesulfonamide
• InChIKey: FHMRJRSOWRCSKA-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1F)S(=O)(=O)N=C=O
• WGK Germany: 3
• Molecular Weight: 201.17
• Reaxy-Rn: 2212423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212423&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 Fluorobenzenes Aryl fluorides Organosulfonic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Sulfonyl isocyanate - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 33-38 °C (lit.)
• Molecular Weight: 201.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 200.99 Da
• Monoisotopic Mass: 200.99 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 307.000
• 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