Ethyl 5-iodo-2-methylbenzoate - ≥95% , CAS No.612833-45-1

CAS: 612833-45-1 Cat. No.: E589651 Fórmula: C₁₀H₁₁IO₂ Peso molecular: 290.1

GRADE & PURITY ≥95%

Synonyms

KIXOYKIVPNXTDY-UHFFFAOYSA-N | FT-0654362 | AKOS015843500 | A833144 | 5-iodo-2-methylbenzoic acid ethyl ester | 5-iodo-2-methyl-benzoic acid ethyl ester | SCHEMBL4149582 | AS-42973 | DTXSID80661133 | Ethyl5-iodo-2-methylbenzoate | ethyl 5-iodo-2-methylbenz

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

KIXOYKIVPNXTDY-UHFFFAOYSA-N | FT-0654362 | AKOS015843500 | A833144 | 5-iodo-2-methylbenzoic acid ethyl ester | 5-iodo-2-methyl-benzoic acid ethyl ester | SCHEMBL4149582 | AS-42973 | DTXSID80661133 | Ethyl5-iodo-2-methylbenzoate | ethyl 5-iodo-2-methylbenz

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Protected from light,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

ethyl 5-iodo-2-methylbenzoate

InChIKey

KIXOYKIVPNXTDY-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

Peso molecular

290.1

Reaxy-Rn

14611409

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14611409&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Toluenes Iodobenzenes Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Iodobenzene - Toluene - Aryl halide - Aryl iodide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 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