3-(4-Carboxyphenyl)-5-trifluoromethylbenzoic acid - ≥95% , CAS No.1261975-94-3

CAS: 1261975-94-3 Cat. No.: C180914 Peso molecular: 310.2 PubChem CID: 53226200

GRADE & PURITY ≥95%

Synonyms

[1,1'-Biphenyl]-3,4'-dicarboxylic acid, 5-(trifluoromethyl)- | 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid | A889519 | 5-(Trifluoromethyl)-[1,1'-biphenyl]-3,4'-dicarboxylicacid | BS-20328 | 1261975-94-3 | 5-(Trifluoromethyl)-[1,1'-biphenyl]-3,4'-d

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

[1, 1'-Biphenyl]-3, 4'-dicarboxylic acid, 5-(trifluoromethyl)- | 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid | A889519 | 5-(Trifluoromethyl)-[1, 1'-biphenyl]-3, 4'-dicarboxylicacid | BS-20328 | 1261975-94-3 | 5-(Trifluoromethyl)-[1, 1'-biphenyl]-3, 4'-d

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O)C(=O)O
• IUPAC Name: 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
• InChIKey: ZSACUTOXWGVAFC-UHFFFAOYSA-N
• INCHI: 1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-1-3-9(4-2-8)13(19)20/h1-7H,(H,19,20)(H,21,22)
• Isómeros SMILES: C1=CC(=CC=C1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O)C(=O)O
• PubChem CID: 53226200
• Peso molecular: 310.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 310.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 310.045 Da
• Monoisotopic Mass: 310.045 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 427.000
• 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