6-Deoxy-6-bromoascorbic acid - ≥95% , CAS No.62983-44-2

CAS: 62983-44-2 Cat. No.: D1320778 Molecular Weight: 239.02 EC Number: 827-949-0

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)Br
• IUPAC Name: (2R)-2-[(1R)-2-bromo-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
• InChIKey: LKVQNCTVFJZFIV-JLAZNSOCSA-N
• INCHI: 1S/C6H7BrO5/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,8-10H,1H2/t2-,5+/m0/s1
• Molecular Weight: 239.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Vinylogous acids Enoate esters Secondary alcohols Lactones Enediols Bromohydrins Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-furanone - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Bromohydrin - Carboxylic acid ester - Enediol - Secondary alcohol - Halohydrin - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Organobromide - Alkyl bromide - Organohalogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon 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

Chemical and Physical Properties

• Molecular Weight: 239.020 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.948 Da
• Monoisotopic Mass: 237.948 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 236.000
• 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