3-Ethoxy-4-methoxybenzonitrile - ≥98% , CAS No.60758-86-3

CAS: 60758-86-3 Cat. No.: E156443 Fórmula: C₁₀H₁₁NO₂ Peso molecular: 177.2 Número CE: 808-110-8

GRADE & PURITY ≥98%

Synonyms

MFCD02256160 | SY056573 | STL255220 | 3-ethoxy-4-methoxybenzonitrile | 3-ethoxy-4-methoxy-benzonitrile | AKOS000304576 | DTXSID80398073 | FT-0745794 | SCHEMBL1964286 | BCP09392 | Benzonitrile, 3-ethoxy-4-methoxy- | E1109 | DS-7497 | XTIINWPNAMHVDG-UHFFFAO

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD02256160 | SY056573 | STL255220 | 3-ethoxy-4-methoxybenzonitrile | 3-ethoxy-4-methoxy-benzonitrile | AKOS000304576 | DTXSID80398073 | FT-0745794 | SCHEMBL1964286 | BCP09392 | Benzonitrile, 3-ethoxy-4-methoxy- | E1109 | DS-7497 | XTIINWPNAMHVDG-UHFFFAO

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488194638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194638
• Sorrisos canónicos: CCOC1=C(C=CC(=C1)C#N)OC
• IUPAC Name: 3-ethoxy-4-methoxybenzonitrile
• InChIKey: XTIINWPNAMHVDG-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
• SMILES isoméricas: CCOC1=C(C=CC(=C1)C#N)OC
• CAS alternativo: 60758-86-3
• Peso molecular: 177.2
• Reaxy-Rn: 3271544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3271544&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 72 °C
• Peso molecular: 177.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• 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