Tert-butyl (4-hydroxy-3-iodophenethyl)carbamate - ≥97% , CAS No.788824-50-0

CAS: 788824-50-0 Cat. No.: T769759 PubChem CID: 11617493

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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)OC(=O)NCCC1=CC(=C(C=C1)O)I
• IUPAC Name: tert-butyl N-[2-(4-hydroxy-3-iodophenyl)ethyl]carbamate
• InChIKey: VJMBWFNUOPTEOS-UHFFFAOYSA-N
• INCHI: 1S/C13H18INO3/c1-13(2,3)18-12(17)15-7-6-9-4-5-11(16)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,15,17)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCC1=CC(=C(C=C1)O)I
• Alternate CAS: 788824-50-0
• PubChem CID: 11617493

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Iodophenols
• Direct Parent: O-iodophenols
• Alternative Parents: Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-iodophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organoiodide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-iodophenols. These are iodophenols carrying a iodine at the C2 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

• Solubility: Soluble in chloroform (small amount), ethyl acetate (small amount), methanol (small amount)
• Molecular Weight: 363.190 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 363.033 Da
• Monoisotopic Mass: 363.033 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 18
• 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