2-(Trifluoromethyl)terephthalic acid - ≥97% , CAS No.1483-47-2

CAS: 1483-47-2 Cat. No.: T587324 Peso molecular: 234.13 PubChem CID: 14203332

GRADE & PURITY ≥97%

Synonyms

DTXSID20557349 | 1,4-Benzenedicarboxylic acid, 2-(trifluoromethyl)- | AS-68364 | YSWG827 | SCHEMBL7026695 | AKOS022171874 | 2-(Trifluoromethyl)terephthalicacid | 2-(trifluoromethyl)-1,4-Benzenedicarboxylic acid | 2-(Trifluoromethyl)benzene-1,4-dicarboxyli

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID20557349 | 1, 4-Benzenedicarboxylic acid, 2-(trifluoromethyl)- | AS-68364 | YSWG827 | SCHEMBL7026695 | AKOS022171874 | 2-(Trifluoromethyl)terephthalicacid | 2-(trifluoromethyl)-1, 4-Benzenedicarboxylic acid | 2-(Trifluoromethyl)benzene-1, 4-dicarboxyli

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(=O)O)C(F)(F)F)C(=O)O
• IUPAC Name: 2-(trifluoromethyl)terephthalic acid
• InChIKey: VILUXUCAKGZKCA-UHFFFAOYSA-N
• INCHI: 1S/C9H5F3O4/c10-9(11,12)6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)O)C(F)(F)F)C(=O)O
• PubChem CID: 14203332
• Peso molecular: 234.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid 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: Para_phthalic_acid - Trifluoromethylbenzene - Benzoic acid - Benzoyl - 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 p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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: 234.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 234.014 Da
• Monoisotopic Mass: 234.014 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 300.000
• 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

Referencias

1. Yong Wang, Tong Li, Libo Li, Rui-Biao Lin, Xiaoxia Jia, Zeyu Chang, Hui-Min Wen, Xiao-Ming Chen, Jinping Li.  (2023)  Construction of Fluorinated Propane-Trap in Metal–Organic Frameworks for Record Polymer-Grade Propylene Production under High Humidity Conditions.  ADVANCED MATERIALS,  35  (14): (2207955).  [PMID:36659826] [10.1002/adma.202207955]