alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene , CAS No.346-44-1

CAS: 346-44-1 Cat. No.: A1063154 EC Number: 206-470-5 PubChem CID: 67667

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 2-nitro-1-phenylsulfanyl-4-(trifluoromethyl)benzene
• InChIKey: UBCNQWMQLBEUOC-UHFFFAOYSA-N
• INCHI: 1S/C13H8F3NO2S/c14-13(15,16)9-6-7-12(11(8-9)17(18)19)20-10-4-2-1-3-5-10/h1-8H
• Isomeric SMILES: C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
• Alternate CAS: 346-44-1
• PubChem CID: 67667

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Alkyl fluoride - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl 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: 299.270 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 299.023 Da
• Monoisotopic Mass: 299.023 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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