Terephthalic-2,3,5,6-d₄ acid - ≥98 atom% D,≥98% , CAS No.60088-54-2

CAS: 60088-54-2 Cat. No.: T472140 Peso molecular: 170.16 Número EC: 262-050-1

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1,4-Benzene-d4-dicarboxylic acid | N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl-2-13C-2,2,2-d3]-λ4-sulfanylidene]cyanamide-13C-amino,cyano-15N2 | N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide | Methyl[1-(2-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Terephthalic acid-d4 is the deuterium labeled Terephthalic acid. Terephthalic acid is one isomer of the three phthalic, a precursor to the polyester PET, used to make clothing and plastic bottles.

Specifications

Sinónimos

1, 4-Benzene-d4-dicarboxylic acid | N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl-2-13C-2, 2, 2-d3]-λ4-sulfanylidene]cyanamide-13C-amino, cyano-15N2 | N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]cyanamide | Methyl[1-(2-

Especificaciones y pureza

≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: [2H]c1c([2H])c(c([2H])c([2H])c1C(O)=O)C(O)=O
• IUPAC Name: 2,3,5,6-tetradeuterioterephthalic acid
• InChIKey: KKEYFWRCBNTPAC-RHQRLBAQSA-N
• INCHI: 1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])C(=O)O)[2H]
• CAS alternativo: 100-21-0(Unlabelled)
• Peso molecular: 170.16

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: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Sensibilidad: Light sensitive；Moisture sensitive
• Punto de fusión (°C): >300° C (lit.)
• Peso molecular: 170.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.052 Da
• Monoisotopic Mass: 170.052 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 4
• 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