Tert-butyl 4-(4-fluorophenyl)-2,6-dioxo-1,3-oxazinane-3-carboxylate - ≥95% , CAS No.886362-60-3

CAS: 886362-60-3 Cat. No.: T1049568 PubChem CID: 44890963

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C(CC(=O)OC1=O)C2=CC=C(C=C2)F
• IUPAC Name: tert-butyl 4-(4-fluorophenyl)-2,6-dioxo-1,3-oxazinane-3-carboxylate
• InChIKey: LCWQGJQRFTXUSX-UHFFFAOYSA-N
• INCHI: 1S/C15H16FNO5/c1-15(2,3)22-14(20)17-11(8-12(18)21-13(17)19)9-4-6-10(16)7-5-9/h4-7,11H,8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C(CC(=O)OC1=O)C2=CC=C(C=C2)F
• Alternate CAS: 886362-60-3
• PubChem CID: 44890963

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides 1,3-oxazinanes Carbamate esters Tertiary amines Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - 1,3-oxazinane - Aryl fluoride - Aryl halide - Oxazinane - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 309.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 309.101 Da
• Monoisotopic Mass: 309.101 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1