5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furoic acid - ≥96% , CAS No.302911-88-2

CAS: 302911-88-2 Cat. No.: C468124 Peso molecular: 290.62 Número EC: 685-907-5

GRADE & PURITY ≥96%

Synonyms

AKOS000109302 | 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxylic Acid | 5-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-& | 5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furoic acid, 96% | STL376948 | CCG-253676 | SB61065 | 5-[2-chloro-5-(trifluoromethyl)-pheny

Storage

Room temperature

Specifications

Sinónimos

AKOS000109302 | 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxylic Acid | 5-(2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL)-& | 5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furoic acid, 96% | STL376948 | CCG-253676 | SB61065 | 5-[2-chloro-5-(trifluoromethyl)-pheny

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488191050
• Sonrisas canónicas: C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C(=O)O)Cl
• IUPAC Name: 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• InChIKey: SSIFVNBQAZVYCS-UHFFFAOYSA-N
• INCHI: 1S/C12H6ClF3O3/c13-8-2-1-6(12(14,15)16)5-7(8)9-3-4-10(19-9)11(17)18/h1-5H,(H,17,18)
• Isómeros SMILES: C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C(=O)O)Cl
• Peso molecular: 290.62
• Reaxy-Rn: 10010909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10010909&ln=

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: Furoic acids Chlorobenzenes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Furoic acid or derivatives - Furoic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Furan - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic 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

• Punto de fusión (°C): 215-219 °C
• Peso molecular: 290.620 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 289.996 Da
• Monoisotopic Mass: 289.996 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• 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