Methyl 2-(bromomethyl)-6-iodobenzoate - ≥97% , CAS No.861840-51-9

CAS: 861840-51-9 Cat. No.: M725785 PubChem CID: 11268261

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC=C1I)CBr
• IUPAC Name: methyl 2-(bromomethyl)-6-iodobenzoate
• InChIKey: DTOLJTTUAHSMQR-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrIO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4H,5H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CC=C1I)CBr
• Alternate CAS: 861840-51-9
• PubChem CID: 11268261

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 Benzyl bromides Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzyl halide - Benzyl bromide - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organoiodide - 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: 354.970 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 353.875 Da
• Monoisotopic Mass: 353.875 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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