3-Iodo-4-isopropoxy-5-methoxybenzaldehyde , CAS No.426221-01-4

CAS: 426221-01-4 Cat. No.: I1038086 Molecular Weight: 320.120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=C(C=C1I)C=O)OC
• IUPAC Name: 3-iodo-5-methoxy-4-propan-2-yloxybenzaldehyde
• InChIKey: ZKOJOHVHINMYAF-UHFFFAOYSA-N
• INCHI: 1S/C11H13IO3/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-7H,1-3H3
• Molecular Weight: 320.120

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 320.120 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 319.991 Da
• Monoisotopic Mass: 319.991 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 208.000
• 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