7-Acetoxy-3-formylchromone , CAS No.42059-49-4

CAS: 42059-49-4 Cat. No.: A170269 Summenformel: C₁₂H₈O₅ Molekulargewicht: 232.19 EG-Nummer: 979-893-2

Synonyms

3-formyl-4-oxo-4H-chromen-7-yl acetate|42059-49-4|(3-formyl-4-oxochromen-7-yl) acetate|7-Acetoxychromone-3-carboxaldehyde|7-Acetoxy-3-chromonecarboxaldehyde|SCHEMBL11876946|DTXSID10356065|FREHGEVVMNNOAE-UHFFFAOYSA-N|MFCD01242471|STK505098|AKOS005171823|7-

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

3-formyl-4-oxo-4H-chromen-7-yl acetate | 42059-49-4 | (3-formyl-4-oxochromen-7-yl) acetate | 7-Acetoxychromone-3-carboxaldehyde | 7-Acetoxy-3-chromonecarboxaldehyde | SCHEMBL11876946 | DTXSID10356065 | FREHGEVVMNNOAE-UHFFFAOYSA-N | MFCD01242471 | STK505098 | AKOS005171823 | 7-

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C=O

IUPAC Name

(3-formyl-4-oxochromen-7-yl) acetate

InChIKey

FREHGEVVMNNOAE-UHFFFAOYSA-N

INCHI

1S/C12H8O5/c1-7(14)17-9-2-3-10-11(4-9)16-6-8(5-13)12(10)15/h2-6H,1H3

Isomere SMILES

CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C=O

Molekulargewicht

232.19

Reaxy-Rn

1287675

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1287675&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Aryl-aldehydes Benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl-aldehyde - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aldehyde - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 232.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 232.037 Da
• Monoisotopic Mass: 232.037 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 384.000
• 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