Ethyl 4-acetoxy-3-iodobenzoate - ≥95% , CAS No.1131614-40-8

CAS: 1131614-40-8 Cat. No.: E1284866 Summenformel: C₁₁H₁₁IO₄ Molekulargewicht: 334.11

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC(=C(C=C1)OC(=O)C)I

IUPAC Name

ethyl 4-acetyloxy-3-iodobenzoate

InChIKey

SGENPJBJKKECIT-UHFFFAOYSA-N

INCHI

1S/C11H11IO4/c1-3-15-11(14)8-4-5-10(9(12)6-8)16-7(2)13/h4-6H,3H2,1-2H3

Molekulargewicht

334.11

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: Phenol esters 3-halobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Iodobenzenes Dicarboxylic acids and derivatives Aryl iodides Carboxylic acid esters Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenol ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Dicarboxylic acid or derivatives - Aryl iodide - Carboxylic acid ester - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - 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: 334.110 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 333.97 Da
• Monoisotopic Mass: 333.97 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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