2,6-Difluoro-4-(trifluoromethyl)benzoic acid - ≥97% , CAS No.1309597-24-7

CAS: 1309597-24-7 Cat. No.: D586948 Peso molecular: 226.10 Número EC: 843-075-2

GRADE & PURITY ≥97%

Synonyms

AS-813/43501795 | AT19243 | Z1793805431 | AKOS024263333 | 2,6-difluoro-4-(trifluoromethyl)benzoic acid | 2,6-difluoro-4-(trifluoromethyl)benzoicacid | PS-11290 | SY162296 | EN300-171519 | 1309597-24-7 | MFCD27975469 | SCHEMBL16398808

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-813/43501795 | AT19243 | Z1793805431 | AKOS024263333 | 2, 6-difluoro-4-(trifluoromethyl)benzoic acid | 2, 6-difluoro-4-(trifluoromethyl)benzoicacid | PS-11290 | SY162296 | EN300-171519 | 1309597-24-7 | MFCD27975469 | SCHEMBL16398808

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Desiccated, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504772452
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772452
• Sonrisas canónicas: C1=C(C=C(C(=C1F)C(=O)O)F)C(F)(F)F
• IUPAC Name: 2,6-difluoro-4-(trifluoromethyl)benzoic acid
• InChIKey: RYWDDEGVJSAZLQ-UHFFFAOYSA-N
• INCHI: 1S/C8H3F5O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
• Isómeros SMILES: C1=C(C=C(C(=C1F)C(=O)O)F)C(F)(F)F
• Peso molecular: 226.10
• Reaxy-Rn: 27751786
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27751786&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: Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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: 226.100 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 226.005 Da
• Monoisotopic Mass: 226.005 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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