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

CAS: 549488-76-8 Cat. No.: A185158 Molecular Weight: 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

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) |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1)N)C#N
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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