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

CAS: 654-70-6 Cat. No.: A113929 Molecular Weight: 186.13 Beilstein Registry Number: 14(4)1349 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190116
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190116
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=C(C=C1N)C(F)(F)F)C#N
• WGK Germany: 3
• UN Number: 3439
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 136-139°C
• Molecular Weight: 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