5-[(2-chloro-6-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one , CAS No.866040-48-4

CAS: 866040-48-4 Cat. No.: C1290084 Molecular Weight: 284.67 PubChem CID: 1480772

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)COC2=COC(=CC2=O)CO)F
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
• InChIKey: IFVVRAQFBJPQMF-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClFO4/c14-10-2-1-3-11(15)9(10)6-19-13-7-18-8(5-16)4-12(13)17/h1-4,7,16H,5-6H2
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)COC2=COC(=CC2=O)CO)F
• PubChem CID: 1480772
• Molecular Weight: 284.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Primary alcohols Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Chlorobenzene - Pyranone - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic ketone - Ether - Oxacycle - Organochloride - Organohalogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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: 284.670 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 284.025 Da
• Monoisotopic Mass: 284.025 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 407.000
• 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