4-Ethoxybenzonitrile - ≥98%(GC) , CAS No.25117-74-2

CAS: 25117-74-2 Cat. No.: E156327 Fórmula: C₉H₉NO Peso molecular: 147.18 Número EC: 623-638-7

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID00179806 | 4-Ethoxybenzoic acid nitrile | SY048923 | TS-01923 | AKOS000222427 | p-Ethoxybenzonitrile | D90581 | 4-Ethoxybenzonitrile | 4-Ethoxy-benzonitrile | SCHEMBL509602 | Benzonitrile, 4-ethoxy- | InChI=1/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID00179806 | 4-Ethoxybenzoic acid nitrile | SY048923 | TS-01923 | AKOS000222427 | p-Ethoxybenzonitrile | D90581 | 4-Ethoxybenzonitrile | 4-Ethoxy-benzonitrile | SCHEMBL509602 | Benzonitrile, 4-ethoxy- | InChI=1/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488188106
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188106
• Sonrisas canónicas: CCOC1=CC=C(C=C1)C#N
• IUPAC Name: 4-ethoxybenzonitrile
• InChIKey: PJRLUGQMEZZDIY-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC1=CC=C(C=C1)C#N
• Peso molecular: 147.18
• Reaxy-Rn: 2613602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613602&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Benzonitrile - Alkyl aryl ether - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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): 145°C/18mmHg(lit.)
• Punto de fusión (°C): 60-64°C
• Peso molecular: 147.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 25117-74-2, the molecular formula is C9H9NO, and the molecular weight is 147.18 g/mol. InChIKey PJRLUGQMEZZDIY-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.