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

CAS: 5336-57-2 Cat. No.: E170845 Summenformel: C₁₂H₁₅N Molekulargewicht: 173.26 EG-Nummer: 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

Specifications

Synonyme

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

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CCC(CC)(C#N)C1=CC=CC=C1
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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