1,1-Dimethylethyl 3-bromo-5-iodobenzoate - ≥95% , CAS No.690260-92-5

CAS: 690260-92-5 Cat. No.: D1300016 Molecular Weight: 383.02 EC Number: 973-958-9

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=CC(=CC(=C1)I)Br
• IUPAC Name: tert-butyl 3-bromo-5-iodobenzoate
• InChIKey: AREWIKXENJBJKN-UHFFFAOYSA-N
• INCHI: 1S/C11H12BrIO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3
• Molecular Weight: 383.02

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 Benzoyl derivatives Iodobenzenes Fatty acid esters Bromobenzenes Enoate esters Vinyl iodides Vinyl bromides Monocarboxylic acids and derivatives Iodoalkenes Bromoalkenes Organooxygen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Iodobenzene - Halobenzene - Fatty acid ester - Bromobenzene - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Iodoalkene - Bromoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organobromide - 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: 383.020 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 381.907 Da
• Monoisotopic Mass: 381.907 Da
• Topological Polar Surface Area: 26.300 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