3,4-Ethylenedioxybenzaldehyde - ≥98%(GC) , CAS No.29668-44-8

CAS: 29668-44-8 Cat. No.: E156097 Molecular Weight: 164.16 EC Number: 249-763-3

GRADE & PURITY ≥98%(GC)

Synonyms

2,3-DIHYDROBENZO(B)(1,4)DIOXIN-6-CARBOXALDEHYDE | 2,3-dihydro-1,4-benzodioxan-6-carboxaldehyde | 2,3-dihydro-1,4-benzodioxin-6-carboxaldehyde | SCHEMBL606484 | Q-103527 | SY001133 | 2,3-dihydro-benzo{1,4}dioxine-6-carbaldehyde | 2,3-dihydro-benzo[1,4]-dio

Storage

Room temperature

Shipped In

Normal

Overview

1,4-Benzodioxan-6-carboxaldehyde has been used: . as building block in the synthesis of tetrahydroisoquinolinones . in the preparation of benzofuran analog, a potential inhibitor of CAMP-specific phosphodiesterase type IV . in the synthesis of (5Z)-5-(2,3-dihydro-1,4-benzodioxan-6-ylmethylene)-1-methyl-2-thioxoimidazolidin-4-one

Specifications

Synonyms

2, 3-DIHYDROBENZO(B)(1, 4)DIOXIN-6-CARBOXALDEHYDE | 2, 3-dihydro-1, 4-benzodioxan-6-carboxaldehyde | 2, 3-dihydro-1, 4-benzodioxin-6-carboxaldehyde | SCHEMBL606484 | Q-103527 | SY001133 | 2, 3-dihydro-benzo{1, 4}dioxine-6-carbaldehyde | 2, 3-dihydro-benzo[1, 4]-dio

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488189007
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189007
• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)C=O
• IUPAC Name: 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• InChIKey: CWKXDPPQCVWXAG-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)C=O
• WGK Germany: 3
• Molecular Weight: 164.16
• Reaxy-Rn: 383868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Aryl-aldehydes Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Aryl-aldehyde - Alkyl aryl ether - Benzenoid - Para-dioxin - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

• Sensitivity: Air Sensitive
• Flash Point(°F): 230°F
• Flash Point(°C): >110 °C
• Boil Point(°C): 105 °C/15 mmHg
• Melt Point(°C): 50-52°C
• Molecular Weight: 164.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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. Zenghui Xu, Abudurexiti Reheman, Zhihao Lu, Shuiqiang Yu, Zhiwei Sun, Jinmao You.  (2024)  Determination of genotoxic impurities of aromatic aldehydes in pharmaceutical preparations by high performance liquid chromatography after derivatization with N-Cyclohexyl-4-hydrazino-1,8-naphthalenediimide.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38581976] [10.1016/j.chroma.2024.464866]