2-Chloro-4-(trifluoromethyl)benzeneboronic acid(contains varying amounts of Anhydride) - ≥96% , CAS No.254993-59-4

CAS: 254993-59-4 Cat. No.: C102577 Peso molecular: 224.38 Número EC: 672-943-1

GRADE & PURITY ≥96%

Synonyms

C7H5BClF3O2 | 2-Chloro-4-trifluoromethylphenylboronic acid | 2-chloro-4-trifluoromethyl-phenylboronic acid | AKOS004119244 | DTXSID60382536 | J-508628 | 2-Cholro-4-flurophenylboronic acid | AM20050332 | SY014635 | J-508705 | 2-Chloro-4-(trifluoromethyl)ph

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C7H5BClF3O2 | 2-Chloro-4-trifluoromethylphenylboronic acid | 2-chloro-4-trifluoromethyl-phenylboronic acid | AKOS004119244 | DTXSID60382536 | J-508628 | 2-Cholro-4-flurophenylboronic acid | AM20050332 | SY014635 | J-508705 | 2-Chloro-4-(trifluoromethyl)ph

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488193935
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193935
• Sonrisas canónicas: B(C1=C(C=C(C=C1)C(F)(F)F)Cl)(O)O
• IUPAC Name: [2-chloro-4-(trifluoromethyl)phenyl]boronic acid
• InChIKey: JKSUCAFAUNSPLO-UHFFFAOYSA-N
• INCHI: 1S/C7H5BClF3O2/c9-6-3-4(7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
• Isómeros SMILES: B(C1=C(C=C(C=C1)C(F)(F)F)Cl)(O)O
• Peso molecular: 224.38
• Reaxy-Rn: 9263388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9263388&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: Chlorobenzenes Aryl chlorides Boronic acids Organic metalloid salts Organofluorides Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Alkyl fluoride - Organohalogen compound - Organoboron compound - Organochloride - Organofluoride - Organic salt - Hydrocarbon derivative - 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

• Punto de fusión (°C): 110-112°C
• Peso molecular: 224.370 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 224.002 Da
• Monoisotopic Mass: 224.002 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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

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