(4S,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-one - ≥97% , CAS No.875444-06-7

CAS: 875444-06-7 Cat. No.: M634842 Molecular Weight: 313.2 PubChem CID: 86603412

GRADE & PURITY ≥97%

Synonyms

AS-79107 | (4S,5S)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxazolidinone | (4S,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-one | SCHEMBL532586 | P19537 | (4S,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one | (4S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-79107 | (4S, 5S)-5-[3, 5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxazolidinone | (4S, 5S)-5-[3, 5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-one | SCHEMBL532586 | P19537 | (4S, 5S)-5-[3, 5-bis(trifluoromethyl)phenyl]-4-methyl-1, 3-oxazolidin-2-one | (4S

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C(OC(=O)N1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: (4S,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• InChIKey: OHIDCVTXTYVGRO-SSDLBLMSSA-N
• INCHI: 1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9+/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H](OC(=O)N1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• Alternate CAS: 875444-06-7,875444-03-4
• PubChem CID: 86603412
• Molecular Weight: 313.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Oxazolidinones Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Oxazolidinone - Oxazolidine - Carbamic acid ester - Organoheterocyclic compound - Azacycle - Oxacycle - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 313.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 313.054 Da
• Monoisotopic Mass: 313.054 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 386.000
• 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