4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzonitrile - ≥95% , CAS No.128886-91-9

CAS: 128886-91-9 Cat. No.: T967083 Molecular Weight: 211.14 PubChem CID: 14523928

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C#N)C2(N=N2)C(F)(F)F
• IUPAC Name: 4-[3-(trifluoromethyl)diazirin-3-yl]benzonitrile
• InChIKey: MAWONWOMXRJQJP-UHFFFAOYSA-N
• INCHI: 1S/C9H4F3N3/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1C#N)C2(N=N2)C(F)(F)F
• PubChem CID: 14523928
• Molecular Weight: 211.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Nitriles Diazirines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Diazirine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 211.140 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 211.036 Da
• Monoisotopic Mass: 211.036 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 324.000
• 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