(S)-(−)-2-[(1-Hydroxy-3,3-dimethylbutan-2-ylimino)methyl]-4,6-diiodophenol - ≥97% , CAS No.477339-39-2

CAS: 477339-39-2 Cat. No.: S469247 Molecular Weight: 473.09 EC Number: 637-155-4 PubChem CID: 135440419

GRADE & PURITY ≥97%

Synonyms

2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]-4,6-diiodophenol | (S)-(-)-2-[(1-Hydroxy-3,3-dimethylbutan-2-ylimino)methyl]-4,6-diiodophenol, 97% | (S,E)-2-(((1-HYDROXY-3,3-DIMETHYLBUTAN-2-YL)IMINO)METHYL)-4,6-DIIODOPHENOL | AT39447 | (S)-(-)-2-[(

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

Useful in catalytic asymmetric sulfoxidation of alkyl aryl sulfides and in the kinetic resolution of alkyl aryl sulfoxides.

Specifications

Synonyms

2-[[(2S)-1-hydroxy-3, 3-dimethylbutan-2-yl]iminomethyl]-4, 6-diiodophenol | (S)-(-)-2-[(1-Hydroxy-3, 3-dimethylbutan-2-ylimino)methyl]-4, 6-diiodophenol, 97% | (S, E)-2-(((1-HYDROXY-3, 3-DIMETHYLBUTAN-2-YL)IMINO)METHYL)-4, 6-DIIODOPHENOL | AT39447 | (S)-(-)-2-[(

Specifications & Purity

≥97%

Storage

Store at 2-8°C

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: CC(C)(C)C(CO)N=CC1=C(C(=CC(=C1)I)I)O
• IUPAC Name: 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]-4,6-diiodophenol
• InChIKey: WVBNUUNXQNMMOB-LLVKDONJSA-N
• INCHI: 1S/C13H17I2NO2/c1-13(2,3)11(7-17)16-6-8-4-9(14)5-10(15)12(8)18/h4-6,11,17-18H,7H2,1-3H3/t11-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@@H](CO)N=CC1=C(C(=CC(=C1)I)I)O
• WGK Germany: 3
• PubChem CID: 135440419
• Molecular Weight: 473.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Iodophenols
          • Level6 P-iodophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Iodophenols
• Direct Parent: P-iodophenols
• Alternative Parents: O-iodophenols Iodobenzenes Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Aldimines Organopnictogen compounds Organoiodides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-iodophenol - 2-iodophenol - Iodobenzene - Halobenzene - Monocyclic benzene moiety - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Imine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-iodophenols. These are iodophenols carrying a iodine at the C4 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: 473.090 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 472.935 Da
• Monoisotopic Mass: 472.935 Da
• Topological Polar Surface Area: 52.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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