2-acetyl-3H-benzo[f]chromen-3-one - ≥95% , CAS No.727-80-0

CAS: 727-80-0 Cat. No.: A1365595 Peso molecular: 238.23 Número EC: 632-339-0 PubChem CID: 748172

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(C=CC3=CC=CC=C32)OC1=O
• IUPAC Name: 2-acetylbenzo[f]chromen-3-one
• InChIKey: UAMPJVJAALGMNG-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c1-9(16)12-8-13-11-5-3-2-4-10(11)6-7-14(13)18-15(12)17/h2-8H,1H3
• Isómeros SMILES: CC(=O)C1=CC2=C(C=CC3=CC=CC=C32)OC1=O
• PubChem CID: 748172
• Peso molecular: 238.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Coumarins and derivatives Naphthalenes 1-benzopyrans Aryl alkyl ketones Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Ketone - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 238.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 410.000
• 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