2-ETHYL-2-PHENYLBUTYRONITRILE , CAS No.5336-57-2

CAS: 5336-57-2 Cat. No.: E170845 Fórmula: C₁₂H₁₅N Peso molecular: 173.26 Número EC: 226-257-0

Synonyms

AI3-33252 | NSC 343 | SCHEMBL13271382 | (2-Nitrobenzyl)triphenylphosphoniumbromidemonohydrate | E78516 | 2-Ethyl-2-phenylbutyronitrile | 2-ethyl-2-phenyl-butyronitrile | EINECS 226-257-0 | BS-53128 | FT-0600298 | A829543 | DTXSID10201521 | Benzeneacetonit

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

AI3-33252 | NSC 343 | SCHEMBL13271382 | (2-Nitrobenzyl)triphenylphosphoniumbromidemonohydrate | E78516 | 2-Ethyl-2-phenylbutyronitrile | 2-ethyl-2-phenyl-butyronitrile | EINECS 226-257-0 | BS-53128 | FT-0600298 | A829543 | DTXSID10201521 | Benzeneacetonit

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CCC(CC)(C#N)C1=CC=CC=C1

IUPAC Name

2-ethyl-2-phenylbutanenitrile

InChIKey

NIWOFSGCBJZYJQ-UHFFFAOYSA-N

INCHI

1S/C12H15N/c1-3-12(4-2,10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

Isómeros SMILES

CCC(CC)(C#N)C1=CC=CC=C1

Peso molecular

173.26

Reaxy-Rn

2251458

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2251458&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Peso molecular: 173.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 173.12 Da
• Monoisotopic Mass: 173.12 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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

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 5336-57-2, the molecular formula is C12H15N, and the molecular weight is 173.26 g/mol. InChIKey NIWOFSGCBJZYJQ-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.