2-Ethoxy-4-formyl-6-iodophenyl acetate - ≥97% , CAS No.634171-98-5

CAS: 634171-98-5 Cat. No.: E1336353 PubChem CID: 713700

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCOC1=C(C(=CC(=C1)C=O)I)OC(=O)C
• IUPAC Name: (2-ethoxy-4-formyl-6-iodophenyl) acetate
• InChIKey: WRPNUIGPWCZDKV-UHFFFAOYSA-N
• INCHI: 1S/C11H11IO4/c1-3-15-10-5-8(6-13)4-9(12)11(10)16-7(2)14/h4-6H,3H2,1-2H3
• Isomeri SMILES: CCOC1=C(C(=CC(=C1)C=O)I)OC(=O)C
• PubChem CID: 713700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Iodobenzenes Alkyl aryl ethers Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl-aldehyde - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organohalogen compound - Aldehyde - Carbonyl group - Organic oxide - Organic oxygen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 334.110 g/mol
• XLogP3: 2.100
• 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: 256.000
• 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