Ethyl 4-(4-cyanophenyl)benzoate - ≥98% , CAS No.89409-89-2

CAS: 89409-89-2 Cat. No.: E1063591 Fórmula: C₁₆H₁₃NO₂ Peso molecular: 251.28 PubChem CID: 12143161

GRAU & PUREZA ≥98%

Storage

Room temperature

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C#N

IUPAC Name

ethyl 4-(4-cyanophenyl)benzoate

InChIKey

MOBULWWIIMBNQE-UHFFFAOYSA-N

INCHI

1S/C16H13NO2/c1-2-19-16(18)15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-10H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C#N

PubChem CID

12143161

Peso molecular

251.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzoate ester - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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

Propriedades químicas e físicas

• Peso molecular: 251.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 251.095 Da
• Monoisotopic Mass: 251.095 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 89409-89-2, the molecular formula is C16H13NO2, and the molecular weight is 251.28 g/mol. InChIKey MOBULWWIIMBNQE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.