2-Methylthio-4-trifluoromethylbenzoic acid - ≥97% , CAS No.142994-05-6

CAS: 142994-05-6 Cat. No.: M725526 Peso molecular: 236.21 Número EC: 642-971-9 PubChem CID: 11085762

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
• IUPAC Name: 2-methylsulfanyl-4-(trifluoromethyl)benzoic acid
• InChIKey: VAFHTUOXGAZOQY-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O2S/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• Isómeros SMILES: CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
• PubChem CID: 11085762
• Peso molecular: 236.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Trifluoromethylbenzenes Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Thiophenol ether - Benzoyl - Alkylarylthioether - Vinylogous thioester - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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

Propiedades químicas y físicas

• Peso molecular: 236.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 236.012 Da
• Monoisotopic Mass: 236.012 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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