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

CAS: 612833-45-1 Cat. No.: E589651 Summenformel: C₁₀H₁₁IO₂ Molekulargewicht: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

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

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CCOC(=O)C1=C(C=CC(=C1)I)C
• Molekulargewicht: 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
    • 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 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
• 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

• Empfindlichkeit: Light sensitive
• 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