5-Methoxybenzofuran-2-carbonitrile , CAS No.35351-47-4

CAS: 35351-47-4 Cat. No.: M1337072 Molecular Weight: 173.17

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)OC(=C2)C#N
• IUPAC Name: 5-methoxy-1-benzofuran-2-carbonitrile
• InChIKey: DFNSXSVDXRIROD-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO2/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-5H,1H3
• Molecular Weight: 173.17

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: Anisoles Alkyl aryl ethers Heteroaromatic compounds Furans Oxacyclic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Anisole - Alkyl aryl ether - Benzenoid - Furan - Heteroaromatic compound - Ether - Carbonitrile - Nitrile - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen 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

• Molecular Weight: 173.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.048 Da
• Monoisotopic Mass: 173.048 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 13
• 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