Diethyl 4,4'-Biphenyldicarboxylate - ≥98% , CAS No.47230-38-6

CAS: 47230-38-6 Cat. No.: D155867 Peso molecular: 298.34 Número EC: 621-767-3

GRADE & PURITY ≥98%

Synonyms

Diethyl [1,1'-biphenyl]-4,4'-dicarboxylate | Biphenyl-4,4'-dicarboxylic acid diethyl ester | Diethyl 4,4'-Bibenzoate | SYTZNHBXNLYWAK-UHFFFAOYSA-N | [1,1'-Biphenyl]-4,4'-dicarboxylic acid, diethyl ester | 4,4'-Bibenzoic Acid Diethyl Ester | 4,4'-Bis(ethox

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Diethyl [1, 1'-biphenyl]-4, 4'-dicarboxylate | Biphenyl-4, 4'-dicarboxylic acid diethyl ester | Diethyl 4, 4'-Bibenzoate | SYTZNHBXNLYWAK-UHFFFAOYSA-N | [1, 1'-Biphenyl]-4, 4'-dicarboxylic acid, diethyl ester | 4, 4'-Bibenzoic Acid Diethyl Ester | 4, 4'-Bis(ethox

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC
• IUPAC Name: ethyl 4-(4-ethoxycarbonylphenyl)benzoate
• InChIKey: SYTZNHBXNLYWAK-UHFFFAOYSA-N
• INCHI: 1S/C18H18O4/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2/h5-12H,3-4H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC
• Peso molecular: 298.34
• Reaxy-Rn: 1991563
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1991563&ln=

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: Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 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

• Punto de ebullición (°C): 431℃
• Punto de fusión (°C): 113 °C
• Peso molecular: 298.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 298.121 Da
• Monoisotopic Mass: 298.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 327.000
• 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