2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid γ-Lactone 3,5-Dibenzoate - ≥98% , CAS No.122111-01-7

CAS: 122111-01-7 Cat. No.: D123989 Molecular Weight: 376.31 EC Number: 601-822-8

GRADE & PURITY ≥98%

Synonyms

[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate (non-preferred name) | AS-11434 | DTXSID50431340 | 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate | A804844 | 2-Deoxyl-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

[(2R, 3R)-3-(Benzoyloxy)-4, 4-difluoro-5-oxooxolan-2-yl]methyl benzoate (non-preferred name) | AS-11434 | DTXSID50431340 | 2-Deoxy-2, 2-difluoro-D-erythro-pentafuranous-1-ulose-3, 5-dibenzoate | A804844 | 2-Deoxyl-2, 2-difluoro-D-erythro-pentofuranos-1-ulose-3

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764911
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764911
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
• IUPAC Name: [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
• InChIKey: SHHNEUNVMZNOID-HUUCEWRRSA-N
• INCHI: 1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
• Molecular Weight: 376.31
• Reaxy-Rn: 36678572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36678572&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Gamma butyrolactones Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Gamma butyrolactone - Oxolane - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Solubility: Soluble in Dimethylformamide
• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 71° (C=1,CH3CN)
• Melt Point(°C): 123 °C
• Molecular Weight: 376.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 376.076 Da
• Monoisotopic Mass: 376.076 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 567.000
• 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