3-Ethoxy-4-hydroxy-5-iodobenzaldehyde - ≥95% , CAS No.6312-82-9

CAS: 6312-82-9 Cat. No.: E1066593 분자식: C₉H₉O₃I 분자량: 292.06 PubChem CID: 237243

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CCOC1=C(C(=CC(=C1)C=O)I)O
• IUPAC Name: 3-ethoxy-4-hydroxy-5-iodobenzaldehyde
• InChIKey: WFAHCDLEWJKPJS-UHFFFAOYSA-N
• INCHI: 1S/C9H9IO3/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-5,12H,2H2,1H3
• 이성체 SMILES: CCOC1=C(C(=CC(=C1)C=O)I)O
• PubChem CID: 237243
• 분자량: 292.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Phenoxy compounds Phenol ethers O-iodophenols Benzoyl derivatives Iodobenzenes Alkyl aryl ethers Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 2-halophenol - 2-iodophenol - Phenol ether - Phenoxy compound - Iodobenzene - Halobenzene - Alkyl aryl ether - Phenol - Aryl iodide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Ether - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 292.070 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.96 Da
• Monoisotopic Mass: 291.96 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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