Trifluoromethanesulfonic Acid 4-Nitrophenyl Ester - ≥99% , CAS No.17763-80-3

CAS: 17763-80-3 Cat. No.: N159077 Molecular Weight: 271.17 EC Number: 627-475-2

GRADE & PURITY ≥99%

Synonyms

trifluoromethanesulfonic acid 4-nitrophenyl ester | trifluoromethanesulfonic acid4-nitrophenyl ester | J-011302 | AKOS003672484 | 4-(trifluoromethylsulfonyloxy)-1-nitrobenzene | 4-Nitrophenyl triflate | Methanesulfonic acid, 1,1,1-trifluoro-, 4-nitropheny

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

trifluoromethanesulfonic acid 4-nitrophenyl ester | trifluoromethanesulfonic acid4-nitrophenyl ester | J-011302 | AKOS003672484 | 4-(trifluoromethylsulfonyloxy)-1-nitrobenzene | 4-Nitrophenyl triflate | Methanesulfonic acid, 1, 1, 1-trifluoro-, 4-nitropheny

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488190253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190253
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• IUPAC Name: (4-nitrophenyl) trifluoromethanesulfonate
• InChIKey: NDTIXHNCNLKURN-UHFFFAOYSA-N
• INCHI: 1S/C7H4F3NO5S/c8-7(9,10)17(14,15)16-6-3-1-5(2-4-6)11(12)13/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 271.17
• Reaxy-Rn: 1998336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1998336&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Nitroaromatic compounds Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organofluorides Organonitrogen compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Trihalomethane - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 52-56℃
• Molecular Weight: 271.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 270.976 Da
• Monoisotopic Mass: 270.976 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 374.000
• 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