N-Iodosuccinimide(NIS) - ≥97% , CAS No.516-12-1

CAS: 516-12-1 Cat. No.: I107018 Molecular Weight: 224.98 Beilstein Registry Number: 113917 EC Number: 208-221-6

GRADE & PURITY ≥97%

Synonyms

N-Iodosuccinimide, purum, >=97.0% (RT) | HMS2092G20 | N-IODOSUCCINIMIDE [MI] | AKOS004909556 | F0001-1344 | 2,5-Pyrrolidinedione, 1-iodo- | N-Jod-succinimid | N-Iodosuccinimide; NBS content < 0.1% | 3COS3X3N4P | AC-534 | SCHEMBL18779 | BRN 0113917 | Q2712

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

N-Iodosuccinimide, purum, >=97.0% (RT) | HMS2092G20 | N-IODOSUCCINIMIDE [MI] | AKOS004909556 | F0001-1344 | 2, 5-Pyrrolidinedione, 1-iodo- | N-Jod-succinimid | N-Iodosuccinimide; NBS content < 0.1% | 3COS3X3N4P | AC-534 | SCHEMBL18779 | BRN 0113917 | Q2712

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)I
• IUPAC Name: 1-iodopyrrolidine-2,5-dione
• InChIKey: LQZMLBORDGWNPD-UHFFFAOYSA-N
• INCHI: 1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2
• Isomeric SMILES: C1CC(=O)N(C1=O)I
• WGK Germany: 3
• RTECS: WN2817000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 224.98
• Beilstein: 113917
• Reaxy-Rn: 113917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=113917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• External Descriptors: pyrrolidinone - dicarboximide

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 dioxane, tetrahydrfuran and acetonitrile. Insoluble in ether and carbon tetrachloride.
• Sensitivity: Moisture & light & Light & Heat sensitive
• Melt Point(°C): 202-206°C
• Molecular Weight: 224.980 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.929 Da
• Monoisotopic Mass: 224.929 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 129.000
• 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

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