N-succinimidyl 4-iodobenzoate - ≥97% , CAS No.39028-25-6

CAS: 39028-25-6 Cat. No.: N696130 Molecular Weight: 345.09 PubChem CID: 170152

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)I
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-iodobenzoate
• InChIKey: FUJICALGSOMFAM-UHFFFAOYSA-N
• INCHI: 1S/C11H8INO4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)I
• Alternate CAS: 39028-25-6
• PubChem CID: 170152
• MeSH Entry Terms: N-succinimidyl 4-iodobenzoate;NS-p-IB
• Molecular Weight: 345.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Iodobenzenes Pyrrolidine-2-ones Aryl iodides Dicarboximides Carboxylic acid salts Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic salts Hydrocarbon derivatives Organoiodides Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - 2-pyrrolidone - Pyrrolidone - Dicarboximide - Pyrrolidine - Carboxylic acid salt - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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

• Molecular Weight: 345.090 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 344.95 Da
• Monoisotopic Mass: 344.95 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 333.000
• 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