4-(4-Methoxyphenyl)-2-oxo-2,5-dihydro-3-furancarbonitrile - ≥95% , CAS No.50691-07-1

CAS: 50691-07-1 Cat. No.: M1059626 Molecular Weight: 215.21 PubChem CID: 2764477

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=C(C(=O)OC2)C#N
• IUPAC Name: 3-(4-methoxyphenyl)-5-oxo-2H-furan-4-carbonitrile
• InChIKey: HOOKJRWGDDCCDO-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3/c1-15-9-4-2-8(3-5-9)11-7-16-12(14)10(11)6-13/h2-5H,7H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=C(C(=O)OC2)C#N
• PubChem CID: 2764477
• Molecular Weight: 215.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Butenolides Enoate esters Lactones Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - 2-furanone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 215.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 215.058 Da
• Monoisotopic Mass: 215.058 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 369.000
• 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