5-acetyl-2,3-dihydro-2-methylbenzofuran - ≥95% , CAS No.58621-51-5

CAS: 58621-51-5 Cat. No.: A479216 Molecular Weight: 176.21 EC Number: 882-360-6

GRADE & PURITY ≥95%

Synonyms

1-(2,3-Dihydro-2-methyl-5-benzofuranyl)ethanone | VS-08720 | 1-(2-Methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-one | 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone | EN300-196834 | 5-Acetyl-2,3-dihydro-2-methylbenzo[b]furan | 5-ACETYL-2,3-DIHYDRO-2-ME

Storage

Room temperature

Specifications

Synonyms

1-(2, 3-Dihydro-2-methyl-5-benzofuranyl)ethanone | VS-08720 | 1-(2-Methyl-2, 3-dihydro-1-benzofuran-5-yl)ethan-1-one | 1-(2-methyl-2, 3-dihydro-1-benzofuran-5-yl)ethanone | EN300-196834 | 5-Acetyl-2, 3-dihydro-2-methylbenzo[b]furan | 5-ACETYL-2, 3-DIHYDRO-2-ME

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CC2=C(O1)C=CC(=C2)C(=O)C
• IUPAC Name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
• InChIKey: MORJCRDAGOARLY-UHFFFAOYSA-N
• INCHI: 1S/C11H12O2/c1-7-5-10-6-9(8(2)12)3-4-11(10)13-7/h3-4,6-7H,5H2,1-2H3
• Isomeric SMILES: CC1CC2=C(O1)C=CC(=C2)C(=O)C
• Molecular Weight: 176.21
• Reaxy-Rn: 143143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143143&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Acetophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Acetophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetophenones
• Alternative Parents: Coumarans Aryl alkyl ketones Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Acetophenone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
• 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): 163 - 164 °C
• Molecular Weight: 176.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1