Isocroman-4-ona - ≥97% , CAS No.20924-56-5

CAS: 20924-56-5 Cat. No.: D175690 Fórmula: C₉H₈O₂ Peso molecular: 148.16 Número CE: 819-563-6

GRADE & PURITY ≥97%

Synonyms

3,4-dihydro-1H-2-benzopyran-4-one

Storage

Armazenar a 2-8°C

Shipped In

Gelo húmido

Specifications

Sinónimos

3,4-dihydro-1H-2-benzopyran-4-one

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C

Enviado em

Gelo húmido

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

528771803

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771803

Sorrisos canónicos

C1C2=CC=CC=C2C(=O)CO1

IUPAC Name

1H-isochromen-4-one

InChIKey

OYXTZAZUFUWSIR-UHFFFAOYSA-N

INCHI

1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

SMILES isoméricas

C1C2=CC=CC=C2C(=O)CO1

Peso molecular

148.16

Reaxy-Rn

1343058

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1343058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Aryl alkyl ketones Benzenoids Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Aryl alkyl ketone - Aryl ketone - Benzenoid - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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

Propriedades químicas e físicas

• Peso molecular: 148.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• 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: 165.000
• 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