2-(5-Chlorovaleryl)oxazole , CAS No.898758-80-0

CAS: 898758-80-0 Cat. No.: C1299567 Formula: C₈H₁₀ClNO₂ Peso molecolare: 187.62 PubChem CID: 24723606

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

C1=COC(=N1)C(=O)CCCCCl

IUPAC Name

5-chloro-1-(1,3-oxazol-2-yl)pentan-1-one

InChIKey

JGTYCPLCRGZAIM-UHFFFAOYSA-N

INCHI

1S/C8H10ClNO2/c9-4-2-1-3-7(11)8-10-5-6-12-8/h5-6H,1-4H2

Isomeri SMILES

C1=COC(=N1)C(=O)CCCCCl

PubChem CID

24723606

Peso molecolare

187.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Azole - Oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl halide - Organic nitrogen compound - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 187.620 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 187.04 Da
• Monoisotopic Mass: 187.04 Da
• Topological Polar Surface Area: 43.100 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