(5S)-3-(4-Bromo-3-fluorophenyl)-5-hydroxymethyloxazolidin-2-one - ≥95% , CAS No.1369530-77-7

CAS: 1369530-77-7 Cat. No.: S1250931 Peso molecular: 290.09 PubChem CID: 34177901

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(OC(=O)N1C2=CC(=C(C=C2)Br)F)CO
• IUPAC Name: (5S)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• InChIKey: UGBKYDASQNOIHP-ZETCQYMHSA-N
• INCHI: 1S/C10H9BrFNO3/c11-8-2-1-6(3-9(8)12)13-4-7(5-14)16-10(13)15/h1-3,7,14H,4-5H2/t7-/m0/s1
• Isómeros SMILES: C1[C@H](OC(=O)N1C2=CC(=C(C=C2)Br)F)CO
• PubChem CID: 34177901
• Peso molecular: 290.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Oxazolidinones Aryl fluorides Aryl bromides Carbamate esters Tertiary amines Oxacyclic compounds Azacyclic compounds Primary alcohols Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Oxazolidinone - Oxazolidine - Carbamic acid ester - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Primary alcohol - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 290.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 288.975 Da
• Monoisotopic Mass: 288.975 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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