5-Methyl-3-phenylbenzofuran - ≥95% , CAS No.14385-52-5

CAS: 14385-52-5 Cat. No.: M1287058 Molecular Weight: 208.25

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)OC=C2C3=CC=CC=C3
• IUPAC Name: 5-methyl-3-phenyl-1-benzofuran
• InChIKey: UKKONLKKCGGMHF-UHFFFAOYSA-N
• INCHI: 1S/C15H12O/c1-11-7-8-15-13(9-11)14(10-16-15)12-5-3-2-4-6-12/h2-10H,1H3
• Molecular Weight: 208.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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

• Molecular Weight: 208.250 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 208.089 Da
• Monoisotopic Mass: 208.089 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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