Tert-butyl 2-amino-5-iodobenzoate - ≥95% , CAS No.668261-27-6

CAS: 668261-27-6 Cat. No.: T1034389 Molecular Weight: 319.140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1=C(C=CC(=C1)I)N
• IUPAC Name: tert-butyl 2-amino-5-iodobenzoate
• InChIKey: QNUOGGUIWUBLJN-UHFFFAOYSA-N
• INCHI: 1S/C11H14INO2/c1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13/h4-6H,13H2,1-3H3
• Molecular Weight: 319.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous amides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organoiodides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoiodide - Organonitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Primary amine - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 319.140 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 319.007 Da
• Monoisotopic Mass: 319.007 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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