1-Chloro-3,5-di(4-chlorbenzoyl)-2-deoxy-D-ribose - ≥95% , CAS No.3601-90-9

CAS: 3601-90-9 Cat. No.: C192982 Molecular Weight: 429.68 EC Number: 695-046-7

GRADE & PURITY ≥95%

Synonyms

2-Deoxy-3,5-bis(4-chlorobenzoate)-D-erythro-pentofuranosyl chloride | D-erythro-Pentofuranosylchloride, 2-deoxy-, 3,5-bis(4-chlorobenzoate) | SCHEMBL2182170 | AS-74143 | [5-Chloro-2-[(4-chlorobenzoyl)oxymethyl]oxolan-3-yl] 4-chlorobenzoate | 3,5-O-Bis(4-c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Deoxy-3, 5-bis(4-chlorobenzoate)-D-erythro-pentofuranosyl chloride | D-erythro-Pentofuranosylchloride, 2-deoxy-, 3, 5-bis(4-chlorobenzoate) | SCHEMBL2182170 | AS-74143 | [5-Chloro-2-[(4-chlorobenzoyl)oxymethyl]oxolan-3-yl] 4-chlorobenzoate | 3, 5-O-Bis(4-c

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504764965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764965
• Canonical Smiles: C1C(C(OC1Cl)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: [(2R,3S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
• InChIKey: QEHCZULNFYDPPL-RTKIROINSA-N
• INCHI: 1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17?/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](OC1Cl)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl
• Molecular Weight: 429.68
• Reaxy-Rn: 32945374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32945374&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: 4-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Oxolanes Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Oxolane - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Ether - Dialkyl ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Alkyl chloride - Organic oxygen compound - Organooxygen compound - Organic oxide - Alkyl halide - 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

• Molecular Weight: 429.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 427.999 Da
• Monoisotopic Mass: 427.999 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• 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