Ethyl 3-bromo-5-iodobenzoate - ≥96% , CAS No.186772-44-1

CAS: 186772-44-1 Cat. No.: E1362771 PubChem CID: 53407763

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CC(=CC(=C1)I)Br
• IUPAC Name: ethyl 3-bromo-5-iodobenzoate
• InChIKey: NNVNNDSFPUBHBM-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrIO2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=CC(=CC(=C1)I)Br
• Alternative CAS-Nummer: 186772-44-1
• PubChem CID: 53407763

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Bromobenzenes Aryl iodides Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Iodobenzene - Aryl halide - Aryl bromide - Aryl iodide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 354.970 g/mol
• XLogP3: 3.500
• 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