GRADE & PURITY ≥95%

Synonyms

1,3-dihydro-2-benzofuran-5-carbaldehyde

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 3-dihydro-2-benzofuran-5-carbaldehyde

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(CO1)C=C(C=C2)C=O
• IUPAC Name: 1,3-dihydro-2-benzofuran-5-carbaldehyde
• InChIKey: WAYCQEPIQNTRDJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8O2/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-4H,5-6H2
• Isomeric SMILES: C1C2=C(CO1)C=C(C=C2)C=O
• Alternate CAS: 89424-83-9
• PubChem CID: 11389470
• Molecular Weight: 148.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarans
• Alternative Parents: Aryl-aldehydes Benzenoids Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Aryl-aldehyde - Benzenoid - Oxacycle - Ether - Dialkyl 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 isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran 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

• Molecular Weight: 148.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 148.052 Da
• Monoisotopic Mass: 148.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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