(R)-4-Benzyl-3-chloroacetyl-2-oxazolidinone - ≥97% , CAS No.184714-56-5

CAS: 184714-56-5 Cat. No.: I168107 Molecular Weight: 253.68 EC Number: 634-055-2

GRADE & PURITY ≥97%

Synonyms

DTXSID70442170 | AKOS015911877 | (4R)-4-BENZYL-3-(2-CHLOROACETYL)-1,3-OXAZOLIDIN-2-ONE | (N-Chloroacetyl)-(4R)-benzyl-2-oxazolidinone | (R)-4-Benzyl-3-chloroacetyl-2-oxazolidinone, 97% | AS-67591 | E78360 | (R)-4-Benzyl-3-(2-chloroacetyl)oxazolidin-2-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70442170 | AKOS015911877 | (4R)-4-BENZYL-3-(2-CHLOROACETYL)-1, 3-OXAZOLIDIN-2-ONE | (N-Chloroacetyl)-(4R)-benzyl-2-oxazolidinone | (R)-4-Benzyl-3-chloroacetyl-2-oxazolidinone, 97% | AS-67591 | E78360 | (R)-4-Benzyl-3-(2-chloroacetyl)oxazolidin-2-one

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504765545
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765545
• Canonical Smiles: C1C(N(C(=O)O1)C(=O)CCl)CC2=CC=CC=C2
• IUPAC Name: (4R)-4-benzyl-3-(2-chloroacetyl)-1,3-oxazolidin-2-one
• InChIKey: DVPUBLCBQBQPOU-SNVBAGLBSA-N
• INCHI: 1S/C12H12ClNO3/c13-7-11(15)14-10(8-17-12(14)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1
• Isomeric SMILES: C1[C@H](N(C(=O)O1)C(=O)CCl)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 253.68
• Reaxy-Rn: 15730564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15730564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Benzene and substituted derivatives Dicarboximides Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Dicarboximide - Carbamic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl chloride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
• 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

• Melt Point(°C): 78-82 °C
• Molecular Weight: 253.680 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.051 Da
• Monoisotopic Mass: 253.051 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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