t-Butyl 2-iodobenzoate - ≥98% , CAS No.110349-26-3

CAS: 110349-26-3 Cat. No.: T179389 Molecular Weight: 304.12

GRADE & PURITY ≥98%

Synonyms

AKOS013210649 | Benzoic acid, 2-iodo-, 1,1-dimethylethyl ester | SCHEMBL277247 | DKOWOQYYXGDSMO-UHFFFAOYSA-N | FT-0764352 | W19040 | AS-58547 | Tert-butyl 2-iodobenzoate | A894910 | t-butyl o-iodo-benzoate | MFCD11044440 | T-BUTYL 2-IODOBENZOATE | DTXSID8

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS013210649 | Benzoic acid, 2-iodo-, 1, 1-dimethylethyl ester | SCHEMBL277247 | DKOWOQYYXGDSMO-UHFFFAOYSA-N | FT-0764352 | W19040 | AS-58547 | Tert-butyl 2-iodobenzoate | A894910 | t-butyl o-iodo-benzoate | MFCD11044440 | T-BUTYL 2-IODOBENZOATE | DTXSID8

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1=CC=CC=C1I
• IUPAC Name: tert-butyl 2-iodobenzoate
• InChIKey: DKOWOQYYXGDSMO-UHFFFAOYSA-N
• INCHI: 1S/C11H13IO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C1=CC=CC=C1I
• Molecular Weight: 304.12

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: 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organoiodide - Organohalogen compound - Organic oxygen 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: 304.120 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 303.996 Da
• Monoisotopic Mass: 303.996 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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