4-Amino-2-(trifluoromethyl)benzonitrile - ≥97% , CAS No.654-70-6

CAS: 654-70-6 Cat. No.: A113929 Peso molecular: 186.13 Beilstein Registry Number: 14(4)1349 Número EC: 700-293-1

GRADE & PURITY ≥97%

Synonyms

4-Amino-alpha,alpha,alpha-trifluoro-o-tolunitrile | Bicalutamide Imp. D (EP); 4-Amino-2-(trifluoromethyl)benzonitrile; 5-Amino-2-cyanobenzotrifluoride; Bicalutamide Impurity D | EN300-92112 | FT-0652695 | Benzonitrile, 4-amino-2-(trifluoromethyl)- | 5-Ami

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Amino-2-(trifluoromethyl)benzonitrile can serve as starting material in the synthesis of benzimidazoles, which can act as potential candidates in the treatment of breast cancer due to their ability to inhibit the growth of endothelial cells

Specifications

Sinónimos

4-Amino-alpha, alpha, alpha-trifluoro-o-tolunitrile | Bicalutamide Imp. D (EP); 4-Amino-2-(trifluoromethyl)benzonitrile; 5-Amino-2-cyanobenzotrifluoride; Bicalutamide Impurity D | EN300-92112 | FT-0652695 | Benzonitrile, 4-amino-2-(trifluoromethyl)- | 5-Ami

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488190116
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190116
• Sonrisas canónicas: C1=CC(=C(C=C1N)C(F)(F)F)C#N
• IUPAC Name: 4-amino-2-(trifluoromethyl)benzonitrile
• InChIKey: PMDYLCUKSLBUHO-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
• Isómeros SMILES: C1=CC(=C(C=C1N)C(F)(F)F)C#N
• WGK Alemania: 3
• Número ONU: 3439
• Peso molecular: 186.13
• Beilstein: 14(4)1349
• Reaxy-Rn: 3278074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3278074&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzonitriles Aniline and substituted anilines Nitriles Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzonitrile - Aniline or substituted anilines - Carbonitrile - Nitrile - Alkyl fluoride - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubilidad: Soluble in Methanol
• Sensibilidad: air sensitive
• Punto de fusión (°C): 136-139°C
• Peso molecular: 186.130 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 186.04 Da
• Monoisotopic Mass: 186.04 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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