4-Hydroxy-3,5-diiodobenzaldehyde - ≥97% , CAS No.1948-40-9

CAS: 1948-40-9 Cat. No.: H156881 Molecular Weight: 373.92 EC Number: 217-754-3

GRADE & PURITY ≥97%

Synonyms

BBL023135 | STK015966 | SY022938 | 9JUJ56C686 | AKOS000313088 | Q68E5JRQ8V | 4-Hydroxy-3,5-diiodobenzaldehyde # | Benzaldehyde, 4-hydroxy-3,5-diiodo- | EN300-345099 | MFCD00014670 | 4-Hydroxy-3,5-diiodobenzaldehyde | 4-hydroxy-3,5-diiodo-benzaldehyde | EI

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BBL023135 | STK015966 | SY022938 | 9JUJ56C686 | AKOS000313088 | Q68E5JRQ8V | 4-Hydroxy-3, 5-diiodobenzaldehyde # | Benzaldehyde, 4-hydroxy-3, 5-diiodo- | EN300-345099 | MFCD00014670 | 4-Hydroxy-3, 5-diiodobenzaldehyde | 4-hydroxy-3, 5-diiodo-benzaldehyde | EI

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184974
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184974
• Canonical Smiles: C1=C(C=C(C(=C1I)O)I)C=O
• IUPAC Name: 4-hydroxy-3,5-diiodobenzaldehyde
• InChIKey: WHLUEIMENHLCMY-UHFFFAOYSA-N
• INCHI: 1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• Isomeric SMILES: C1=C(C=C(C(=C1I)O)I)C=O
• Molecular Weight: 373.92
• Reaxy-Rn: 1283414
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1283414&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: O-iodophenols Benzoyl derivatives Iodobenzenes Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 2-halophenol - 2-iodophenol - Phenol - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organoiodide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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

Chemical and Physical Properties

• Solubility: Insoluble in water. Sparingly soluble in chloroform and methanol
• Sensitivity: air,light sensitive
• Melt Point(°C): 204 °C
• Molecular Weight: 373.910 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 373.83 Da
• Monoisotopic Mass: 373.83 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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

References

1. Shuang Li, Jiping Ma, Gege Wu, Jinhua Li, Xiaoyan Wang, Lingxin Chen.  (2021)  Magnetic covalent-organic frameworks for the simultaneous extraction of eleven emerging aromatic disinfection byproducts in water samples coupled with UHPLC–MS/MS determination.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34776299] [10.1016/j.jhazmat.2021.127687]