Ethyl 2-iodo-3-methylbenzoate - ≥97% , CAS No.852050-86-3

CAS: 852050-86-3 Cat. No.: E1274259 Summenformel: C₁₀H₁₁IO₂ Molekulargewicht: 290.1

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC=CC(=C1I)C

IUPAC Name

ethyl 2-iodo-3-methylbenzoate

InChIKey

SKFNDYMQSUFKCQ-UHFFFAOYSA-N

INCHI

1S/C10H11IO2/c1-3-13-10(12)8-6-4-5-7(2)9(8)11/h4-6H,3H2,1-2H3

Molekulargewicht

290.1

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: 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Fatty acid esters Vinylogous halides Enoate esters Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Iodobenzene - Halobenzene - Fatty acid ester - Fatty acyl - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - 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: 290.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 289.98 Da
• Monoisotopic Mass: 289.98 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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