4-(Ethylamino)benzonitrile - ≥96% , CAS No.4714-63-0

CAS: 4714-63-0 Cat. No.: E184658 Formule: C₉H₁₀N₂ Poids moléculaire: 146.19 Numéro CE: 884-083-6

GRADE & PURITY ≥96%

Synonyms

FS-4665 | 4-(Ethylamino)benzonitrile | DTXSID60632629 | ?4-(Ethylamino)benzonitrile | FT-0712118 | AKOS000218511 | EN300-40244 | Z126933712 | SCHEMBL1800038 | SDEKOWFEFINMCS-UHFFFAOYSA-N | 4-(ethylamino)benzonitrile, AldrichCPR | Benzonitrile, 4-(ethylami

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonymes

FS-4665 | 4-(Ethylamino)benzonitrile | DTXSID60632629 | ?4-(Ethylamino)benzonitrile | FT-0712118 | AKOS000218511 | EN300-40244 | Z126933712 | SCHEMBL1800038 | SDEKOWFEFINMCS-UHFFFAOYSA-N | 4-(ethylamino)benzonitrile, AldrichCPR | Benzonitrile, 4-(ethylami

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged,Desiccated

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

• Sourires canoniques: CCNC1=CC=C(C=C1)C#N
• IUPAC Name: 4-(ethylamino)benzonitrile
• InChIKey: SDEKOWFEFINMCS-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,11H,2H2,1H3
• Isomères SMILES: CCNC1=CC=C(C=C1)C#N
• Poids moléculaire: 146.19
• Reaxy-Rn: 2802903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802903&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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Benzonitrile - Secondary aliphatic/aromatic amine - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 146.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.084 Da
• Monoisotopic Mass: 146.084 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 148.000
• 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