6,7-Dihydro-4(5H)-benzofuranone - ≥97% , CAS No.16806-93-2

CAS: 16806-93-2 Cat. No.: D104210 Molecular Weight: 136.15 EC Number: 959-960-2

GRADE & PURITY ≥97%

Synonyms

4(5H)-Benzofuranone, 6,7-dihydro- | AM20090009 | 4-oxo-4,5,6,7 -tetrahydrobenzofuran | 6,7-dihydro-1-benzofuran-4(5H)-one | DXWQOYPYNPSVRL-UHFFFAOYSA-N | AC-30248 | EN300-52893 | SY045643 | 4,5,6,7-tetrahydro-1-benzofuran-4-one | 6,7-dihydrobenzofuran-4(5

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

6,7-Dihydro-4(5H)-benzofuranone is a benzofuran derivative that consists of fused benzene and furan ring. Its standard molar enthalpy of formation by static bomb calorimetry and standard molar enthalpy of vaporization using Calvet microcalorimetry has been measured. These values have been used to derive the standard molar enthalpy of formation in gaseous phase.

Application：

6,7-Dihydro-4(5H)-benzofuranone may be used in the synthesis of furacridone ring skeleton.

Specifications

Synonyms

4(5H)-Benzofuranone, 6, 7-dihydro- | AM20090009 | 4-oxo-4, 5, 6, 7 -tetrahydrobenzofuran | 6, 7-dihydro-1-benzofuran-4(5H)-one | DXWQOYPYNPSVRL-UHFFFAOYSA-N | AC-30248 | EN300-52893 | SY045643 | 4, 5, 6, 7-tetrahydro-1-benzofuran-4-one | 6, 7-dihydrobenzofuran-4(5

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192408
• Canonical Smiles: C1CC2=C(C=CO2)C(=O)C1
• IUPAC Name: 6,7-dihydro-5H-1-benzofuran-4-one
• InChIKey: DXWQOYPYNPSVRL-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
• Isomeric SMILES: C1CC2=C(C=CO2)C(=O)C1
• WGK Germany: 3
• Molecular Weight: 136.15
• Reaxy-Rn: 386241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386241&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl alkyl ketones Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aryl alkyl ketone - Aryl ketone - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 115-118°C/16mmHg
• Melt Point(°C): 30-34°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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