(3S,4S)-3-Bromo-4-hydroxydihydrofuran-2-one - ≥95% , CAS No.117858-88-5

CAS: 117858-88-5 Cat. No.: S1305831 Peso molecular: 180.99 PubChem CID: 11008543

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(C(C(=O)O1)Br)O
• IUPAC Name: (3S,4S)-3-bromo-4-hydroxyoxolan-2-one
• InChIKey: STBJYHHQISGKMF-HRFVKAFMSA-N
• INCHI: 1S/C4H5BrO3/c5-3-2(6)1-8-4(3)7/h2-3,6H,1H2/t2-,3-/m0/s1
• Isómeros SMILES: C1[C@@H]([C@@H](C(=O)O1)Br)O
• PubChem CID: 11008543
• Peso molecular: 180.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Oxolanes Secondary alcohols Carboxylic acid esters Bromohydrins Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Oxolane - Bromohydrin - Carboxylic acid ester - Halohydrin - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organobromide - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen 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: 180.980 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.942 Da
• Monoisotopic Mass: 179.942 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 114.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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