2-Nitro-4-((trifluoromethyl)thio)phenol - ≥97% , CAS No.933673-33-7

CAS: 933673-33-7 Cat. No.: N731573 Molecular Weight: 239.17 EC Number: 816-699-8 PubChem CID: 26596669

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1SC(F)(F)F)[N+](=O)[O-])O
• IUPAC Name: 2-nitro-4-(trifluoromethylsulfanyl)phenol
• InChIKey: NOMKRMHMFZTWBR-UHFFFAOYSA-N
• INCHI: 1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
• Isomeric SMILES: C1=CC(=C(C=C1SC(F)(F)F)[N+](=O)[O-])O
• PubChem CID: 26596669
• Molecular Weight: 239.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Thiophenol ethers Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Alkylarylthioethers Trihalomethanes Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Alkyl fluorides Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Monocyclic benzene moiety - C-nitro compound - Trihalomethane - Organic nitro compound - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Alkyl fluoride - Alkyl halide - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 239.170 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 238.986 Da
• Monoisotopic Mass: 238.986 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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