Sodium 4-(trifluoromethyl)benzoate - ≥97% , CAS No.25832-58-0

CAS: 25832-58-0 Cat. No.: S192358 Peso molecular: 212.1 PubChem CID: 23717385

GRADE & PURITY ≥97%

Synonyms

Sodium 4-(trifluoromethyl)benzoate | sodium4-(trifluoromethyl)benzoate | A818047 | C8H4F3NaO2 | CK2199 | FT-0657956 | sodium p-trifluoromethyl-benzoate | AKOS015890392 | DTXSID30635804 | Benzoic acid, 4-(trifluoromethyl)-, sodium salt (1:1) | W-206989 | S

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Sodium 4-(trifluoromethyl)benzoate | sodium4-(trifluoromethyl)benzoate | A818047 | C8H4F3NaO2 | CK2199 | FT-0657956 | sodium p-trifluoromethyl-benzoate | AKOS015890392 | DTXSID30635804 | Benzoic acid, 4-(trifluoromethyl)-, sodium salt (1:1) | W-206989 | S

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488200598
• Sonrisas canónicas: C1=CC(=CC=C1C(=O)[O-])C(F)(F)F.[Na+]
• IUPAC Name: sodium;4-(trifluoromethyl)benzoate
• InChIKey: MXBWCDKXDWFHJM-UHFFFAOYSA-M
• INCHI: 1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
• Isómeros SMILES: C1=CC(=CC=C1C(=O)[O-])C(F)(F)F.[Na+]
• PubChem CID: 23717385
• Peso molecular: 212.1

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 Carboxylic acid salts Organic metal halides Carboxylic acids Organooxygen compounds Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Alkyl fluoride - Organic salt - Organic sodium salt - Organic oxygen compound - Organic cation - 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: 212.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 212.006 Da
• Monoisotopic Mass: 212.006 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 197.000
• 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: 2

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