2,6-Difluoro-3-(trifluoromethyl)benzoic acid - ≥98% , CAS No.1048921-49-8

CAS: 1048921-49-8 Cat. No.: D179014 Peso molecular: 226.1 Número EC: 816-474-4

GRADE & PURITY ≥98%

Synonyms

AMY11298 | SCHEMBL936925 | AKOS024261730 | Z1509472239 | 2,6-difluoro-3-(trifluoromethyl)benzoicacid | YRB92149 | 2,6-Difluoro-3-(trifluoromethyl)benzoic acid | 2,6-DIFLUORO-3-(TRIFLUOROMETHYL)-BENZOIC ACID | EN300-1721356 | AS-33127 | DTXSID10669526 | MF

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AMY11298 | SCHEMBL936925 | AKOS024261730 | Z1509472239 | 2, 6-difluoro-3-(trifluoromethyl)benzoicacid | YRB92149 | 2, 6-Difluoro-3-(trifluoromethyl)benzoic acid | 2, 6-DIFLUORO-3-(TRIFLUOROMETHYL)-BENZOIC ACID | EN300-1721356 | AS-33127 | DTXSID10669526 | MF

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1C(F)(F)F)F)C(=O)O)F
• IUPAC Name: 2,6-difluoro-3-(trifluoromethyl)benzoic acid
• InChIKey: CVJDKSBPBBKDEN-UHFFFAOYSA-N
• INCHI: 1S/C8H3F5O2/c9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15/h1-2H,(H,14,15)
• Isómeros SMILES: C1=CC(=C(C(=C1C(F)(F)F)F)C(=O)O)F
• Peso molecular: 226.1
• Reaxy-Rn: 34060024
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34060024&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 Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organofluoride - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - 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: 252.000
• 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