(2R,3S)-5-Chloro-2-(((4-methylbenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-methylbenzoate - ≥90% , CAS No.3601-89-6

CAS: 3601-89-6 Cat. No.: R303540 Molecular Weight: 388.84 EC Number: 800-102-2

GRADE & PURITY ≥90%

Synonyms

DS-16976 | 1-Chloro-2-deoxy-3,5-di-O-toluoyl-D-ribofuranose | 2-Deoxy-3,5-di-O-p-toluoyl-D-ribofuranosyl Chloride | AKOS015919626 | C21H21CLO5 | 2-Deoxy-3,5-di-o-p-toluoyl-ribofuranosyl chloride | 2-Deoxy-3,5-di-O-p-toluoyl-D-erythro-pentofuranosyl chlori

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DS-16976 | 1-Chloro-2-deoxy-3, 5-di-O-toluoyl-D-ribofuranose | 2-Deoxy-3, 5-di-O-p-toluoyl-D-ribofuranosyl Chloride | AKOS015919626 | C21H21CLO5 | 2-Deoxy-3, 5-di-o-p-toluoyl-ribofuranosyl chloride | 2-Deoxy-3, 5-di-O-p-toluoyl-D-erythro-pentofuranosyl chlori

Specifications & Purity

≥90%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C
• IUPAC Name: [(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• InChIKey: FJHSYOMVMMNQJQ-PAMZHZACSA-N
• INCHI: 1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C
• Molecular Weight: 388.84
• Reaxy-Rn: 15521060
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15521060&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 Toluenes Dicarboxylic acids and derivatives Oxolanes Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Dicarboxylic acid or derivatives - Oxolane - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Ether - Organoheterocyclic compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxide - 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

• Boil Point(°C): 518.4°C at 760 mmHg
• Molecular Weight: 388.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 388.108 Da
• Monoisotopic Mass: 388.108 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

References

1. Hailian Gao, Jiebin Wang, Meixuan Liu, Shunxin Wang, Wenbo Li, Qingda An, Kunlan Li, Ligang Wei, Chi Han, Shangru Zhai.  (2022)  Enhanced oxidative depolymerization of lignin in cooperative imidazolium-based ionic liquid binary mixtures.  BIORESOURCE TECHNOLOGY,      [PMID:35598774] [10.1016/j.biortech.2022.127333]