3-chloro-N-(furan-2-ylmethyl)propanamide , CAS No.64017-87-4

CAS: 64017-87-4 Cat. No.: C1057141 Peso molecular: 187.63 PubChem CID: 3515609

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)CNC(=O)CCCl
• IUPAC Name: 3-chloro-N-(furan-2-ylmethyl)propanamide
• InChIKey: TWEUWTIGRSOKAO-UHFFFAOYSA-N
• INCHI: 1S/C8H10ClNO2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)
• Isómeros SMILES: C1=COC(=C1)CNC(=O)CCCl
• PubChem CID: 3515609
• Peso molecular: 187.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Furans Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl chloride - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero 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

Propiedades químicas y físicas

• Peso molecular: 187.620 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 187.04 Da
• Monoisotopic Mass: 187.04 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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