2-Acetyl-7-hydroxybenzofuran - ≥98%(GC) , CAS No.40020-87-9

CAS: 40020-87-9 Cat. No.: A164473 Peso molecular: 176.17

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL1896215 | 1-(7-Hydroxybenzofuran-2-yl)ethan-1-one | 1-(7-hydroxy-benzofuran-2-yl)-ethanone | 1-(7-hydroxybenzofuran-2-yl)ethanone | D73244 | AC-27841 | AKOS006229998 | 2-Acetyl-7-hydroxycoumarone | 1-(7-Hydroxy-1-benzofuran-2-yl)ethanone, AldrichCP

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL1896215 | 1-(7-Hydroxybenzofuran-2-yl)ethan-1-one | 1-(7-hydroxy-benzofuran-2-yl)-ethanone | 1-(7-hydroxybenzofuran-2-yl)ethanone | D73244 | AC-27841 | AKOS006229998 | 2-Acetyl-7-hydroxycoumarone | 1-(7-Hydroxy-1-benzofuran-2-yl)ethanone, AldrichCP

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(O1)C(=CC=C2)O
• IUPAC Name: 1-(7-hydroxy-1-benzofuran-2-yl)ethanone
• InChIKey: HRIVIHCUSKDPNK-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c1-6(11)9-5-7-3-2-4-8(12)10(7)13-9/h2-5,12H,1H3
• Isómeros SMILES: CC(=O)C1=CC2=C(O1)C(=CC=C2)O
• Peso molecular: 176.17
• Reaxy-Rn: 1241451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1241451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Punto de fusión (°C): 166 °C
• Peso molecular: 176.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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