3-Methyl-4-(trifluoromethyl)benzoic acid - ≥98% , CAS No.871571-29-8

CAS: 871571-29-8 Cat. No.: M691704 Peso molecular: 204.15 Número EC: 100-921-9 PubChem CID: 66650448

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)C(=O)O)C(F)(F)F
• IUPAC Name: 3-methyl-4-(trifluoromethyl)benzoic acid
• InChIKey: HTFFMPNQGJHNCD-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O2/c1-5-4-6(8(13)14)2-3-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)O)C(F)(F)F
• PubChem CID: 66650448
• Peso molecular: 204.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Carboxylic acid derivative - Carboxylic acid - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 204.150 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.04 Da
• Monoisotopic Mass: 204.04 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• 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