4-Ethoxy-3-iodo-5-methoxybenzaldehyde , CAS No.384857-33-4

CAS: 384857-33-4 Cat. No.: E1341122 Formule: C₁₀H₁₁IO₃ Poids moléculaire: 306.1 PubChem CID: 627854

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Specifications

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Noms et identifiants

• Sourires canoniques: CCOC1=C(C=C(C=C1I)C=O)OC
• IUPAC Name: 4-ethoxy-3-iodo-5-methoxybenzaldehyde
• InChIKey: UJZLENVBAYKTOQ-UHFFFAOYSA-N
• INCHI: 1S/C10H11IO3/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-6H,3H2,1-2H3
• Isomères SMILES: CCOC1=C(C=C(C=C1I)C=O)OC
• PubChem CID: 627854
• Poids moléculaire: 306.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Iodobenzenes Alkyl aryl ethers Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl-aldehyde - Aryl iodide - Aryl halide - Ether - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organoiodide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 306.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 305.975 Da
• Monoisotopic Mass: 305.975 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• 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