2-Amino-5-(1-methylethyl)benzonitrile - ≥95% , CAS No.549488-76-8

CAS: 549488-76-8 Cat. No.: A185158 Peso molecular: 160.22

GRADE & PURITY ≥95%

Synonyms

A7973 | IJUCGGBOPBJYSG-UHFFFAOYSA-N | 2-amino-5-propan-2-ylbenzonitrile | Benzonitrile,2-amino-5-(1-methylethyl) | Benzonitrile,2-amino-5-(1-methylethyl)- | BS-18941 | MFCD11977495 | FT-0649741 | DTXSID80610707 | Benzonitrile, 2-amino-5-(1-methylethyl) |

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

A7973 | IJUCGGBOPBJYSG-UHFFFAOYSA-N | 2-amino-5-propan-2-ylbenzonitrile | Benzonitrile, 2-amino-5-(1-methylethyl) | Benzonitrile, 2-amino-5-(1-methylethyl)- | BS-18941 | MFCD11977495 | FT-0649741 | DTXSID80610707 | Benzonitrile, 2-amino-5-(1-methylethyl) |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC(=C(C=C1)N)C#N
• IUPAC Name: 2-amino-5-propan-2-ylbenzonitrile
• InChIKey: IJUCGGBOPBJYSG-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2/c1-7(2)8-3-4-10(12)9(5-8)6-11/h3-5,7H,12H2,1-2H3
• Isómeros SMILES: CC(C)C1=CC(=C(C=C1)N)C#N
• Peso molecular: 160.22
• Reaxy-Rn: 14340618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14340618&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Benzonitriles Aniline and substituted anilines Nitriles Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aniline or substituted anilines - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene 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: 160.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.1 Da
• Monoisotopic Mass: 160.1 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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