3-(Dimethylamino)-2-[3-(trifluoromethyl)phenyl]acrylonitrile , CAS No.62738-99-2

CAS: 62738-99-2 Cat. No.: D1319258 Molecular Weight: 240.23 PubChem CID: 2774269

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C=C(C#N)C1=CC(=CC=C1)C(F)(F)F
• IUPAC Name: (Z)-3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• InChIKey: BGTHQANSTMIOOQ-CSKARUKUSA-N
• INCHI: 1S/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+
• Isomeric SMILES: CN(C)/C=C(\C#N)/C1=CC(=CC=C1)C(F)(F)F
• PubChem CID: 2774269
• Molecular Weight: 240.23

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: Styrenes Trialkylamines Nitriles Enamines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Styrene - Tertiary amine - Tertiary aliphatic amine - Enamine - Carbonitrile - Nitrile - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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

• Melt Point(°C): 104-107°
• Molecular Weight: 240.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 240.087 Da
• Monoisotopic Mass: 240.087 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1